(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid

C10H10O5 — CID 101152481

IUPAC(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(O)cc(/C=C/C(=O)O)cc1O
InChIInChI=1S/C10H10O5/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h2-5,11-12H,1H3,(H,13,14)/b3-2+
InChIKeyNWPBSQAOSPLWJS-NSCUHMNNSA-N
MW210.19 g/mol
LogP1.20
Rot. Bonds3

About (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 101152481) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
PubChem CID101152481
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Name(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(O)cc(/C=C/C(=O)O)cc1O
InChIInChI=1S/C10H10O5/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h2-5,11-12H,1H3,(H,13,14)/b3-2+
InChIKeyNWPBSQAOSPLWJS-NSCUHMNNSA-N
XLogP1.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid (CID 101152481) is (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid is COc1c(O)cc(/C=C/C(=O)O)cc1O.
What is the InChIKey of (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is NWPBSQAOSPLWJS-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10O5/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h2-5,11-12H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 101152481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).