ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid

C17H20O3 — CID 143170449

IUPACethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
SMILESCC.Cc1ccc(-c2ccc(CO)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H14O3.C2H6/c1-10-2-4-11(5-3-10)12-6-7-13(9-16)14(8-12)15(17)18;1-2/h2-8,16H,9H2,1H3,(H,17,18);1-2H3
InChIKeyOABBTVUGHYQMHT-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.88
Rot. Bonds3

About ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid

ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid (PubChem CID 143170449) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
PubChem CID143170449
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
SMILESCC.Cc1ccc(-c2ccc(CO)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H14O3.C2H6/c1-10-2-4-11(5-3-10)12-6-7-13(9-16)14(8-12)15(17)18;1-2/h2-8,16H,9H2,1H3,(H,17,18);1-2H3
InChIKeyOABBTVUGHYQMHT-UHFFFAOYSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
CID 159437624
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
2-(hydroxymethyl)-5-methylbenzamide
CID 166888103
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
2-hydroxy-5-(4-methylphenyl)-3-propylbenzoic acid
CID 143170614
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
2-(3,4-diethylphenyl)-5-methylbenzoic acid
CID 115482487
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid?
The IUPAC name of ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid (CID 143170449) is ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid.
What is the SMILES notation for ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid?
The canonical SMILES for ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid is CC.Cc1ccc(-c2ccc(CO)c(C(=O)O)c2)cc1.
What is the InChIKey of ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid?
The InChIKey is OABBTVUGHYQMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.C2H6/c1-10-2-4-11(5-3-10)12-6-7-13(9-16)14(8-12)15(17)18;1-2/h2-8,16H,9H2,1H3,(H,17,18);1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid?
ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 143170449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).