2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid

C19H32O2 — CID 67844272

IUPAC2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(CCC2CCC(C)CC2)CC1
InChIInChI=1S/C19H32O2/c1-3-18(19(20)21)17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h3,14-18H,1,4-13H2,2H3,(H,20,21)
InChIKeyXPFAXWMHPXKHNT-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.29
Rot. Bonds6

About 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid

2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid (PubChem CID 67844272) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid
PubChem CID67844272
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(CCC2CCC(C)CC2)CC1
InChIInChI=1S/C19H32O2/c1-3-18(19(20)21)17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h3,14-18H,1,4-13H2,2H3,(H,20,21)
InChIKeyXPFAXWMHPXKHNT-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid?
The IUPAC name of 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid (CID 67844272) is 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid.
What is the SMILES notation for 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid?
The canonical SMILES for 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid is C=CC(C(=O)O)C1CCC(CCC2CCC(C)CC2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid?
The InChIKey is XPFAXWMHPXKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-18(19(20)21)17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h3,14-18H,1,4-13H2,2H3,(H,20,21).
What are the key properties of 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid?
2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]but-3-enoic acid is sourced from PubChem (CID 67844272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).