2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid

C14H19ClO3 — CID 114495142

IUPAC2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid
SMILESCCC(C)(O)CC(Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-3-14(2,18)9-11(13(16)17)7-10-5-4-6-12(15)8-10/h4-6,8,11,18H,3,7,9H2,1-2H3,(H,16,17)
InChIKeyGWVIRJKVRQJETD-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.13
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid

2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid (PubChem CID 114495142) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid
PubChem CID114495142
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid
SMILESCCC(C)(O)CC(Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-3-14(2,18)9-11(13(16)17)7-10-5-4-6-12(15)8-10/h4-6,8,11,18H,3,7,9H2,1-2H3,(H,16,17)
InChIKeyGWVIRJKVRQJETD-UHFFFAOYSA-N
XLogP3.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60793081
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid (CID 114495142) is 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid is CCC(C)(O)CC(Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid?
The InChIKey is GWVIRJKVRQJETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-3-14(2,18)9-11(13(16)17)7-10-5-4-6-12(15)8-10/h4-6,8,11,18H,3,7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid?
2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid is sourced from PubChem (CID 114495142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).