ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid

C19H26O3 — CID 54516669

IUPACethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid
SMILESCC.CC.Cc1cccc(Cc2cccc(O)c2C(=O)O)c1
InChIInChI=1S/C15H14O3.2C2H6/c1-10-4-2-5-11(8-10)9-12-6-3-7-13(16)14(12)15(17)18;2*1-2/h2-8,16H,9H2,1H3,(H,17,18);2*1-2H3
InChIKeyYMWYGZKXIWMWIA-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.04
Rot. Bonds3

About ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid

ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid (PubChem CID 54516669) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Nameethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid
PubChem CID54516669
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nameethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid
SMILESCC.CC.Cc1cccc(Cc2cccc(O)c2C(=O)O)c1
InChIInChI=1S/C15H14O3.2C2H6/c1-10-4-2-5-11(8-10)9-12-6-3-7-13(16)14(12)15(17)18;2*1-2/h2-8,16H,9H2,1H3,(H,17,18);2*1-2H3
InChIKeyYMWYGZKXIWMWIA-UHFFFAOYSA-N
XLogP5.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(3-methylphenyl)methyl]phenol
CID 59108977
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
zinc;2-hydroxy-6-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]benzoic acid;2-oxido-6-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]benzoate
CID 101328678
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
azanium 2-(3-methylphenyl)acetate
CID 141323779
2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
CID 162921751
1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)ethanone
CID 155671740
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
[4-[(3-methylphenyl)methyl]-2-phenyl-1H-pyrrol-3-yl]-phenylmethanone
CID 102576385
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046
2,6-dimethyl-3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 157035885
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid?
The IUPAC name of ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid (CID 54516669) is ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid.
What is the SMILES notation for ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid?
The canonical SMILES for ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid is CC.CC.Cc1cccc(Cc2cccc(O)c2C(=O)O)c1.
What is the InChIKey of ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid?
The InChIKey is YMWYGZKXIWMWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.2C2H6/c1-10-4-2-5-11(8-10)9-12-6-3-7-13(16)14(12)15(17)18;2*1-2/h2-8,16H,9H2,1H3,(H,17,18);2*1-2H3.
What are the key properties of ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid?
ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid has a molecular weight of 302.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid is sourced from PubChem (CID 54516669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).