3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid

C20H28O2 — CID 117484279

IUPAC3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
SMILESCC1(C)CCC(c2ccc(C(CC(=O)O)C3CC3)cc2)CC1
InChIInChI=1S/C20H28O2/c1-20(2)11-9-15(10-12-20)14-3-5-16(6-4-14)18(13-19(21)22)17-7-8-17/h3-6,15,17-18H,7-13H2,1-2H3,(H,21,22)
InChIKeyATFDCZNJSMYXCK-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.34
Rot. Bonds5

About 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid

3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid (PubChem CID 117484279) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
PubChem CID117484279
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
SMILESCC1(C)CCC(c2ccc(C(CC(=O)O)C3CC3)cc2)CC1
InChIInChI=1S/C20H28O2/c1-20(2)11-9-15(10-12-20)14-3-5-16(6-4-14)18(13-19(21)22)17-7-8-17/h3-6,15,17-18H,7-13H2,1-2H3,(H,21,22)
InChIKeyATFDCZNJSMYXCK-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-cyclopropyl-3-[4-(3,3-dimethylcyclohexyl)phenyl]propanoic acid
CID 117484278
3-cyclopropyl-3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid
CID 117107780
2-amino-2-[4-(4,4-dimethylcyclohexyl)phenyl]acetic acid
CID 117408120
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
(2S)-2-(4-cyclopropylphenyl)butanedioic acid
CID 799527
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
1-[4-(4,4-dimethylcyclohexyl)phenyl]ethanamine
CID 115005957

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid (CID 117484279) is 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid is CC1(C)CCC(c2ccc(C(CC(=O)O)C3CC3)cc2)CC1.
What is the InChIKey of 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The InChIKey is ATFDCZNJSMYXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-20(2)11-9-15(10-12-20)14-3-5-16(6-4-14)18(13-19(21)22)17-7-8-17/h3-6,15,17-18H,7-13H2,1-2H3,(H,21,22).
What are the key properties of 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid is sourced from PubChem (CID 117484279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).