3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal

C11H12O2 — CID 169459014

IUPAC3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
SMILESCc1cc(CO)ccc1C=CC=O
InChIInChI=1S/C11H12O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h2-7,13H,8H2,1H3
InChIKeyQWRZIPGVHMJDNU-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.70
Rot. Bonds3

About 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal

3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal (PubChem CID 169459014) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
PubChem CID169459014
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
SMILESCc1cc(CO)ccc1C=CC=O
InChIInChI=1S/C11H12O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h2-7,13H,8H2,1H3
InChIKeyQWRZIPGVHMJDNU-UHFFFAOYSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-methyl-4-(4-methylpent-3-enyl)phenyl]prop-2-enal
CID 154067665
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
CID 170488595
N-[3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enyl]acetamide
CID 169465372
[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methanol
CID 145435859
4-(ethylaminomethyl)-2-methylbenzaldehyde
CID 166723974
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
3-(2-amino-5-ethylphenyl)prop-2-enal
CID 169459104
[4-methyl-3-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455074
4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
2-ethyl-5-(hydroxymethyl)benzaldehyde
CID 131311847

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal?
The IUPAC name of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal (CID 169459014) is 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal?
The canonical SMILES for 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal is Cc1cc(CO)ccc1C=CC=O.
What is the InChIKey of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal?
The InChIKey is QWRZIPGVHMJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h2-7,13H,8H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal?
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal has a molecular weight of 176.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal is sourced from PubChem (CID 169459014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).