[(2-ethylphenyl)-dihydroxymethyl] benzoate

C16H16O4 — CID 54176841

IUPAC[(2-ethylphenyl)-dihydroxymethyl] benzoate
SMILESCCc1ccccc1C(O)(O)OC(=O)c1ccccc1
InChIInChI=1S/C16H16O4/c1-2-12-8-6-7-11-14(12)16(18,19)20-15(17)13-9-4-3-5-10-13/h3-11,18-19H,2H2,1H3
InChIKeyOYZMFVOQUAQQAT-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.20
Rot. Bonds4

About [(2-ethylphenyl)-dihydroxymethyl] benzoate

[(2-ethylphenyl)-dihydroxymethyl] benzoate (PubChem CID 54176841) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2-ethylphenyl)-dihydroxymethyl] benzoate.

Molecular Properties

Compound Name[(2-ethylphenyl)-dihydroxymethyl] benzoate
PubChem CID54176841
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[(2-ethylphenyl)-dihydroxymethyl] benzoate
SMILESCCc1ccccc1C(O)(O)OC(=O)c1ccccc1
InChIInChI=1S/C16H16O4/c1-2-12-8-6-7-11-14(12)16(18,19)20-15(17)13-9-4-3-5-10-13/h3-11,18-19H,2H2,1H3
InChIKeyOYZMFVOQUAQQAT-UHFFFAOYSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
2-(2-ethylphenyl)propan-2-ol
CID 11958936
[[2-(diethylamino)phenyl]-hydroxy-phenylmethyl] benzoate
CID 151936887
CID 162139404
CID 162139404
amino-(2-ethylphenyl)methanediol
CID 174590364
CID 174739089
CID 174739089
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
carbonic acid;1,2-diethylbenzene
CID 89388803
benzenecarboperoxoic acid;propane
CID 87106834
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
CID 174411625
methyl benzoate;pentane
CID 142510193
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of [(2-ethylphenyl)-dihydroxymethyl] benzoate?
The IUPAC name of [(2-ethylphenyl)-dihydroxymethyl] benzoate (CID 54176841) is [(2-ethylphenyl)-dihydroxymethyl] benzoate.
What is the SMILES notation for [(2-ethylphenyl)-dihydroxymethyl] benzoate?
The canonical SMILES for [(2-ethylphenyl)-dihydroxymethyl] benzoate is CCc1ccccc1C(O)(O)OC(=O)c1ccccc1.
What is the InChIKey of [(2-ethylphenyl)-dihydroxymethyl] benzoate?
The InChIKey is OYZMFVOQUAQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-12-8-6-7-11-14(12)16(18,19)20-15(17)13-9-4-3-5-10-13/h3-11,18-19H,2H2,1H3.
What are the key properties of [(2-ethylphenyl)-dihydroxymethyl] benzoate?
[(2-ethylphenyl)-dihydroxymethyl] benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethylphenyl)-dihydroxymethyl] benzoate is sourced from PubChem (CID 54176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).