2-(2-chlorophenyl)-6,6-dimethylheptanoic acid

C15H21ClO2 — CID 114209661

IUPAC2-(2-chlorophenyl)-6,6-dimethylheptanoic acid
SMILESCC(C)(C)CCCC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C15H21ClO2/c1-15(2,3)10-6-8-12(14(17)18)11-7-4-5-9-13(11)16/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,18)
InChIKeyQSGVRWLBSQRHGX-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid

2-(2-chlorophenyl)-6,6-dimethylheptanoic acid (PubChem CID 114209661) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,6-dimethylheptanoic acid
PubChem CID114209661
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-(2-chlorophenyl)-6,6-dimethylheptanoic acid
SMILESCC(C)(C)CCCC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C15H21ClO2/c1-15(2,3)10-6-8-12(14(17)18)11-7-4-5-9-13(11)16/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,18)
InChIKeyQSGVRWLBSQRHGX-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid
CID 106727855
2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
CID 106987495
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
2-(2-bromophenyl)-5,5-dimethylhexanoic acid
CID 79439814
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
CID 94687943
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
2-(2-chlorophenyl)-3-phenoxypropanoic acid
CID 117244307
2-(2-chlorophenyl)-3-(3,5-dimethylphenyl)propanoic acid
CID 79439562
2-(2-chlorophenyl)-4-(3-methylphenoxy)butanoic acid
CID 82136581
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid?
The IUPAC name of 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid (CID 114209661) is 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid is CC(C)(C)CCCC(C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid?
The InChIKey is QSGVRWLBSQRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-15(2,3)10-6-8-12(14(17)18)11-7-4-5-9-13(11)16/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid?
2-(2-chlorophenyl)-6,6-dimethylheptanoic acid has a molecular weight of 268.78 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6,6-dimethylheptanoic acid is sourced from PubChem (CID 114209661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).