(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid

C11H12O4 — CID 153427172

IUPAC(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1CO
InChIInChI=1S/C11H12O4/c1-15-10-4-2-3-8(9(10)7-12)5-6-11(13)14/h2-6,12H,7H2,1H3,(H,13,14)/b6-5+
InChIKeyZQIWCVLNYPUPHY-AATRIKPKSA-N
MW208.21 g/mol
LogP1.29
Rot. Bonds4

About (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 153427172) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID153427172
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1CO
InChIInChI=1S/C11H12O4/c1-15-10-4-2-3-8(9(10)7-12)5-6-11(13)14/h2-6,12H,7H2,1H3,(H,13,14)/b6-5+
InChIKeyZQIWCVLNYPUPHY-AATRIKPKSA-N
XLogP1.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
CID 66719904
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid (CID 153427172) is (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid is COc1cccc(/C=C/C(=O)O)c1CO.
What is the InChIKey of (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ZQIWCVLNYPUPHY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12O4/c1-15-10-4-2-3-8(9(10)7-12)5-6-11(13)14/h2-6,12H,7H2,1H3,(H,13,14)/b6-5+.
What are the key properties of (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 153427172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).