(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid

C12H14O5 — CID 155606413

IUPAC(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(CO)c1CO
InChIInChI=1S/C12H14O5/c1-17-11-5-8(2-3-12(15)16)4-9(6-13)10(11)7-14/h2-5,13-14H,6-7H2,1H3,(H,15,16)/b3-2+
InChIKeyKGQARWQKQZORJY-NSCUHMNNSA-N
MW238.24 g/mol
LogP0.78
Rot. Bonds5

About (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 155606413) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
PubChem CID155606413
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(CO)c1CO
InChIInChI=1S/C12H14O5/c1-17-11-5-8(2-3-12(15)16)4-9(6-13)10(11)7-14/h2-5,13-14H,6-7H2,1H3,(H,15,16)/b3-2+
InChIKeyKGQARWQKQZORJY-NSCUHMNNSA-N
XLogP0.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.78
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-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 89089381
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
CID 155606414
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid (CID 155606413) is (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is KGQARWQKQZORJY-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14O5/c1-17-11-5-8(2-3-12(15)16)4-9(6-13)10(11)7-14/h2-5,13-14H,6-7H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 155606413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).