2-(4-chlorophenyl)-4-methylheptanoic acid

C14H19ClO2 — CID 79434395

IUPAC2-(4-chlorophenyl)-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-3-4-10(2)9-13(14(16)17)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyYXQOSRLKEGDLNZ-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.33
Rot. Bonds6

About 2-(4-chlorophenyl)-4-methylheptanoic acid

2-(4-chlorophenyl)-4-methylheptanoic acid (PubChem CID 79434395) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylheptanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylheptanoic acid
PubChem CID79434395
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-(4-chlorophenyl)-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-3-4-10(2)9-13(14(16)17)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyYXQOSRLKEGDLNZ-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-2-phenylheptanoic acid
CID 65430207
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
1-chloro-4-(1-chloro-4-methylheptan-2-yl)benzene
CID 79434544
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
2-[[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]amino]pentanoic acid
CID 82312991
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
2-(4-chlorophenyl)-4-methylidenehexanoic acid
CID 79440388
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylheptanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-methylheptanoic acid (CID 79434395) is 2-(4-chlorophenyl)-4-methylheptanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylheptanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylheptanoic acid is CCCC(C)CC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylheptanoic acid?
The InChIKey is YXQOSRLKEGDLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-3-4-10(2)9-13(14(16)17)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-4-methylheptanoic acid?
2-(4-chlorophenyl)-4-methylheptanoic acid has a molecular weight of 254.76 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylheptanoic acid is sourced from PubChem (CID 79434395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).