ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate

C20H28O3 — CID 91495130

IUPACethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate
SMILESCC.CC.Cc1ccc(-c2ccc(C(=O)OCO)cc2)cc1C
InChIInChI=1S/C16H16O3.2C2H6/c1-11-3-4-15(9-12(11)2)13-5-7-14(8-6-13)16(18)19-10-17;2*1-2/h3-9,17H,10H2,1-2H3;2*1-2H3
InChIKeyRLQSYDKHOPVTEK-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.13
Rot. Bonds3

About ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate

ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate (PubChem CID 91495130) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate.

Molecular Properties

Compound Nameethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate
PubChem CID91495130
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate
SMILESCC.CC.Cc1ccc(-c2ccc(C(=O)OCO)cc2)cc1C
InChIInChI=1S/C16H16O3.2C2H6/c1-11-3-4-15(9-12(11)2)13-5-7-14(8-6-13)16(18)19-10-17;2*1-2/h3-9,17H,10H2,1-2H3;2*1-2H3
InChIKeyRLQSYDKHOPVTEK-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.13
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

ethane;hydroxymethyl 4-(3-methylphenyl)benzoate
CID 91519447
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate
CID 59346362
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-azulen-2-ylbenzoate
CID 122206706
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethane;ethyl 4-methylbenzoate
CID 142095143
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
2-[4-(3,4-dimethylphenyl)phenoxy]ethanol
CID 82117712
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
hydroxymethyl 3-methylbenzoate
CID 54320661

Frequently Asked Questions

What is the IUPAC name of ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate?
The IUPAC name of ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate (CID 91495130) is ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate.
What is the SMILES notation for ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate?
The canonical SMILES for ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate is CC.CC.Cc1ccc(-c2ccc(C(=O)OCO)cc2)cc1C.
What is the InChIKey of ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate?
The InChIKey is RLQSYDKHOPVTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.2C2H6/c1-11-3-4-15(9-12(11)2)13-5-7-14(8-6-13)16(18)19-10-17;2*1-2/h3-9,17H,10H2,1-2H3;2*1-2H3.
What are the key properties of ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate?
ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate has a molecular weight of 316.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydroxymethyl 4-(3,4-dimethylphenyl)benzoate is sourced from PubChem (CID 91495130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).