Name | Methyl caffeate |
Wikidata | Q6823935 |
Mol. formula | C10H10O4 |
CAS registry number | - |
Mol. weight | 194.1844 |
Temporary LOTUS id | LTS0163009 |
Name | Methyl caffeate |
Canonical SMILES | COC(=O)/C=C/c1ccc(O)c(O)c1 |
2D SMILES | COC(=O)C=Cc1ccc(O)c(O)c1 |
IUPAC name | methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
InChI | InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ |
InChIKey | OCNYGKNIVPVPPX-HWKANZROSA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccccc1 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Phenylpropanoids (C6-C3) | Cinnamic acids and derivatives |
Total atom number | 24 |
Heavy atom number | 14 |
Bond count | 14 |
Number of carbons | 10 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 1.01 |
Alogp | 1.62 |
Alogp2 | 2.62 |
Apol | 27.4759 |
Bpol | 13.8061 |
EccentricConnectivityIndexDescriptor | 191 |
FmfDescriptor | 0.4286 |
Fsp3 | 0.1 |
FragmentComplexityDescriptor | 394.04 |
PetitjeanNumber | 0.4444 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 339 |
Xlogp | 1.579 |
ZagrebIndex | 64 |
TopoPSA | 66.76 |