3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid

C19H28O2 — CID 117466138

IUPAC3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
SMILESCC(C)(C)C1CCC(c2cccc(CCC(=O)O)c2)CC1
InChIInChI=1S/C19H28O2/c1-19(2,3)17-10-8-15(9-11-17)16-6-4-5-14(13-16)7-12-18(20)21/h4-6,13,15,17H,7-12H2,1-3H3,(H,20,21)
InChIKeyFPGCPODBTGUOKB-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.02
Rot. Bonds4

About 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid

3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid (PubChem CID 117466138) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
PubChem CID117466138
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
SMILESCC(C)(C)C1CCC(c2cccc(CCC(=O)O)c2)CC1
InChIInChI=1S/C19H28O2/c1-19(2,3)17-10-8-15(9-11-17)16-6-4-5-14(13-16)7-12-18(20)21/h4-6,13,15,17H,7-12H2,1-3H3,(H,20,21)
InChIKeyFPGCPODBTGUOKB-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405463
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
4-[2-(4-tert-butylcyclohexyl)phenyl]butanoic acid
CID 117487407
2-[(3-cyclopropylphenyl)methylamino]-2-methylpropanamide
CID 79979589
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945
(3-cyclopropylphenyl)methanol;ethane;molecular hydrogen
CID 156722104
2-(3-cyclopropylphenyl)ethanamine
CID 79983898
3-[[3-(4-tert-butylcyclohexyl)phenyl]methyl]piperidine
CID 117498825
N-[3-(3-cyclopropylphenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 156621609

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid (CID 117466138) is 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid is CC(C)(C)C1CCC(c2cccc(CCC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid?
The InChIKey is FPGCPODBTGUOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-19(2,3)17-10-8-15(9-11-17)16-6-4-5-14(13-16)7-12-18(20)21/h4-6,13,15,17H,7-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid?
3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid has a molecular weight of 288.43 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid is sourced from PubChem (CID 117466138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).