ethane;hydroxymethyl 4-(3-methylphenyl)benzoate

C17H20O3 — CID 91519447

IUPACethane;hydroxymethyl 4-(3-methylphenyl)benzoate
SMILESCC.Cc1cccc(-c2ccc(C(=O)OCO)cc2)c1
InChIInChI=1S/C15H14O3.C2H6/c1-11-3-2-4-14(9-11)12-5-7-13(8-6-12)15(17)18-10-16;1-2/h2-9,16H,10H2,1H3;1-2H3
InChIKeyTVHHPLBQRVRSAW-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.79
Rot. Bonds3

About ethane;hydroxymethyl 4-(3-methylphenyl)benzoate

ethane;hydroxymethyl 4-(3-methylphenyl)benzoate (PubChem CID 91519447) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethane;hydroxymethyl 4-(3-methylphenyl)benzoate.

Molecular Properties

Compound Nameethane;hydroxymethyl 4-(3-methylphenyl)benzoate
PubChem CID91519447
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethane;hydroxymethyl 4-(3-methylphenyl)benzoate
SMILESCC.Cc1cccc(-c2ccc(C(=O)OCO)cc2)c1
InChIInChI=1S/C15H14O3.C2H6/c1-11-3-2-4-14(9-11)12-5-7-13(8-6-12)15(17)18-10-16;1-2/h2-9,16H,10H2,1H3;1-2H3
InChIKeyTVHHPLBQRVRSAW-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.79
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-(3,4-dimethylphenyl)benzoate
CID 91495130
hydroxymethyl 3-methylbenzoate
CID 54320661
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate
CID 59346362
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethane;ethyl 4-methylbenzoate
CID 142095143
ethane;methane;1-methyl-3-[4-(4-methylphenyl)phenyl]benzene;1-phenylethanone
CID 160788394
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550

Frequently Asked Questions

What is the IUPAC name of ethane;hydroxymethyl 4-(3-methylphenyl)benzoate?
The IUPAC name of ethane;hydroxymethyl 4-(3-methylphenyl)benzoate (CID 91519447) is ethane;hydroxymethyl 4-(3-methylphenyl)benzoate.
What is the SMILES notation for ethane;hydroxymethyl 4-(3-methylphenyl)benzoate?
The canonical SMILES for ethane;hydroxymethyl 4-(3-methylphenyl)benzoate is CC.Cc1cccc(-c2ccc(C(=O)OCO)cc2)c1.
What is the InChIKey of ethane;hydroxymethyl 4-(3-methylphenyl)benzoate?
The InChIKey is TVHHPLBQRVRSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.C2H6/c1-11-3-2-4-14(9-11)12-5-7-13(8-6-12)15(17)18-10-16;1-2/h2-9,16H,10H2,1H3;1-2H3.
What are the key properties of ethane;hydroxymethyl 4-(3-methylphenyl)benzoate?
ethane;hydroxymethyl 4-(3-methylphenyl)benzoate has a molecular weight of 272.34 g/mol, XLogP of 3.79, 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-methylphenyl)benzoate is sourced from PubChem (CID 91519447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).