3-(4-chlorophenyl)-5,5-dimethylhexanoic acid

C14H19ClO2 — CID 82298975

IUPAC3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-14(2,3)9-11(8-13(16)17)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,17)
InChIKeyXLEUJFSXHMMAOP-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.33
Rot. Bonds4

About 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid

3-(4-chlorophenyl)-5,5-dimethylhexanoic acid (PubChem CID 82298975) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
PubChem CID82298975
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-14(2,3)9-11(8-13(16)17)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,17)
InChIKeyXLEUJFSXHMMAOP-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

sodium;3-(4-chlorophenyl)-4-hydroxybutanoic acid;hydride
CID 132988119
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
(3R)-4-azido-3-(4-chlorophenyl)butanoic acid
CID 10999111
(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 91531091
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
1-(4-chlorophenyl)-3,3-dimethylbutan-1-amine
CID 43184844
3-(4-tert-butylphenyl)-5-methylhexanoic acid
CID 112501917

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid (CID 82298975) is 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid?
The InChIKey is XLEUJFSXHMMAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-14(2,3)9-11(8-13(16)17)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid?
3-(4-chlorophenyl)-5,5-dimethylhexanoic acid has a molecular weight of 254.76 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 82298975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).