3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid

C17H24O2 — CID 117405464

IUPAC3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
SMILESCC1(C)CCC(c2ccccc2CCC(=O)O)CC1
InChIInChI=1S/C17H24O2/c1-17(2)11-9-14(10-12-17)15-6-4-3-5-13(15)7-8-16(18)19/h3-6,14H,7-12H2,1-2H3,(H,18,19)
InChIKeyPHPQZJDKSAWDDH-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.39
Rot. Bonds4

About 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid

3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid (PubChem CID 117405464) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
PubChem CID117405464
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
SMILESCC1(C)CCC(c2ccccc2CCC(=O)O)CC1
InChIInChI=1S/C17H24O2/c1-17(2)11-9-14(10-12-17)15-6-4-3-5-13(15)7-8-16(18)19/h3-6,14H,7-12H2,1-2H3,(H,18,19)
InChIKeyPHPQZJDKSAWDDH-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid (CID 117405464) is 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid is CC1(C)CCC(c2ccccc2CCC(=O)O)CC1.
What is the InChIKey of 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The InChIKey is PHPQZJDKSAWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-17(2)11-9-14(10-12-17)15-6-4-3-5-13(15)7-8-16(18)19/h3-6,14H,7-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid is sourced from PubChem (CID 117405464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).