hydroxymethyl 4-(2,4-dimethylphenyl)benzoate

C16H16O3 — CID 59346362

IUPAChydroxymethyl 4-(2,4-dimethylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCO)cc2)c(C)c1
InChIInChI=1S/C16H16O3/c1-11-3-8-15(12(2)9-11)13-4-6-14(7-5-13)16(18)19-10-17/h3-9,17H,10H2,1-2H3
InChIKeyLOPAIBBAZJRANK-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.08
Rot. Bonds3

About hydroxymethyl 4-(2,4-dimethylphenyl)benzoate

hydroxymethyl 4-(2,4-dimethylphenyl)benzoate (PubChem CID 59346362) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is hydroxymethyl 4-(2,4-dimethylphenyl)benzoate.

Molecular Properties

Compound Namehydroxymethyl 4-(2,4-dimethylphenyl)benzoate
PubChem CID59346362
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namehydroxymethyl 4-(2,4-dimethylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCO)cc2)c(C)c1
InChIInChI=1S/C16H16O3/c1-11-3-8-15(12(2)9-11)13-4-6-14(7-5-13)16(18)19-10-17/h3-9,17H,10H2,1-2H3
InChIKeyLOPAIBBAZJRANK-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethane;hydroxymethyl 4-(3-methylphenyl)benzoate
CID 91519447
ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate
CID 91495130
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
CID 159899661
hydroxymethyl 3-methylbenzoate
CID 54320661
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate
CID 3470406

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 4-(2,4-dimethylphenyl)benzoate?
The IUPAC name of hydroxymethyl 4-(2,4-dimethylphenyl)benzoate (CID 59346362) is hydroxymethyl 4-(2,4-dimethylphenyl)benzoate.
What is the SMILES notation for hydroxymethyl 4-(2,4-dimethylphenyl)benzoate?
The canonical SMILES for hydroxymethyl 4-(2,4-dimethylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OCO)cc2)c(C)c1.
What is the InChIKey of hydroxymethyl 4-(2,4-dimethylphenyl)benzoate?
The InChIKey is LOPAIBBAZJRANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-3-8-15(12(2)9-11)13-4-6-14(7-5-13)16(18)19-10-17/h3-9,17H,10H2,1-2H3.
What are the key properties of hydroxymethyl 4-(2,4-dimethylphenyl)benzoate?
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate has a molecular weight of 256.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 4-(2,4-dimethylphenyl)benzoate is sourced from PubChem (CID 59346362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).