2-(1,3-dihydroxy-5-methylhexyl)benzoic acid

C14H20O4 — CID 175478283

IUPAC2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
SMILESCC(C)CC(O)CC(O)c1ccccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-9(2)7-10(15)8-13(16)11-5-3-4-6-12(11)14(17)18/h3-6,9-10,13,15-16H,7-8H2,1-2H3,(H,17,18)
InChIKeyXBQLLJKOIDSAHN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.22
Rot. Bonds6

About 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid

2-(1,3-dihydroxy-5-methylhexyl)benzoic acid (PubChem CID 175478283) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
PubChem CID175478283
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
SMILESCC(C)CC(O)CC(O)c1ccccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-9(2)7-10(15)8-13(16)11-5-3-4-6-12(11)14(17)18/h3-6,9-10,13,15-16H,7-8H2,1-2H3,(H,17,18)
InChIKeyXBQLLJKOIDSAHN-UHFFFAOYSA-N
XLogP2.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115027921
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2-(1-hydroxy-2-methylpropyl)benzoic acid
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2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 105479177
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
1-(2-ethylphenyl)-3-methylbutan-1-ol
CID 63901974
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
(4R)-2-methyl-6-phenylheptan-4-ol
CID 135043417
2-(2-carboxyphenyl)butanedioic acid
CID 121217336
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid?
The IUPAC name of 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid (CID 175478283) is 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid.
What is the SMILES notation for 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid?
The canonical SMILES for 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid is CC(C)CC(O)CC(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid?
The InChIKey is XBQLLJKOIDSAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)7-10(15)8-13(16)11-5-3-4-6-12(11)14(17)18/h3-6,9-10,13,15-16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid?
2-(1,3-dihydroxy-5-methylhexyl)benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-5-methylhexyl)benzoic acid is sourced from PubChem (CID 175478283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).