4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid

C11H12O4 — CID 58818400

IUPAC4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc(CO)ccc1C(=O)O
InChIInChI=1S/C11H12O4/c1-2-5-15-10-6-8(7-12)3-4-9(10)11(13)14/h2-4,6,12H,1,5,7H2,(H,13,14)
InChIKeyRHVYKAUPPGREFN-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.44
Rot. Bonds5

About 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid

4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid (PubChem CID 58818400) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid
PubChem CID58818400
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc(CO)ccc1C(=O)O
InChIInChI=1S/C11H12O4/c1-2-5-15-10-6-8(7-12)3-4-9(10)11(13)14/h2-4,6,12H,1,5,7H2,(H,13,14)
InChIKeyRHVYKAUPPGREFN-UHFFFAOYSA-N
XLogP1.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
(4-methoxy-3-prop-2-enoxyphenyl)methanol
CID 28562283
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
ethane;5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoic acid
CID 143874720
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid?
The IUPAC name of 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid (CID 58818400) is 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid is C=CCOc1cc(CO)ccc1C(=O)O.
What is the InChIKey of 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid?
The InChIKey is RHVYKAUPPGREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-5-15-10-6-8(7-12)3-4-9(10)11(13)14/h2-4,6,12H,1,5,7H2,(H,13,14).
What are the key properties of 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid?
4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid is sourced from PubChem (CID 58818400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).