ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid

C20H28O2 — CID 143911698

IUPACethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
SMILESCC.CC.Cc1ccc(Cc2cc(C)cc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16O2.2C2H6/c1-11-3-5-13(6-4-11)9-14-7-12(2)8-15(10-14)16(17)18;2*1-2/h3-8,10H,9H2,1-2H3,(H,17,18);2*1-2H3
InChIKeySJVVHOFQLLSOEU-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.64
Rot. Bonds3

About ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid

ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid (PubChem CID 143911698) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Nameethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
PubChem CID143911698
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Nameethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
SMILESCC.CC.Cc1ccc(Cc2cc(C)cc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16O2.2C2H6/c1-11-3-5-13(6-4-11)9-14-7-12(2)8-15(10-14)16(17)18;2*1-2/h3-8,10H,9H2,1-2H3,(H,17,18);2*1-2H3
InChIKeySJVVHOFQLLSOEU-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
6-methylazulene-2-carboxylic acid
CID 57055895
4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
CID 19980713
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
5-[bis[(4-methylphenyl)methyl]amino]benzene-1,3-dicarboxylic acid
CID 178047347
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
(3-methylphenyl)-[4-[(4-methylphenyl)methyl]phenyl]methanone
CID 54157138
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid?
The IUPAC name of ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid (CID 143911698) is ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid.
What is the SMILES notation for ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid?
The canonical SMILES for ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid is CC.CC.Cc1ccc(Cc2cc(C)cc(C(=O)O)c2)cc1.
What is the InChIKey of ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid?
The InChIKey is SJVVHOFQLLSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.2C2H6/c1-11-3-5-13(6-4-11)9-14-7-12(2)8-15(10-14)16(17)18;2*1-2/h3-8,10H,9H2,1-2H3,(H,17,18);2*1-2H3.
What are the key properties of ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid?
ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid is sourced from PubChem (CID 143911698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).