3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid

C18H30O2 — CID 67084326

IUPAC3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1CCC(C(C)C2CCCCC2)CC1)C(=O)O
InChIInChI=1S/C18H30O2/c1-13(18(19)20)12-15-8-10-17(11-9-15)14(2)16-6-4-3-5-7-16/h12,14-17H,3-11H2,1-2H3,(H,19,20)
InChIKeyZDNFYSAATFUOAP-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.04
Rot. Bonds4

About 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid

3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid (PubChem CID 67084326) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
PubChem CID67084326
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1CCC(C(C)C2CCCCC2)CC1)C(=O)O
InChIInChI=1S/C18H30O2/c1-13(18(19)20)12-15-8-10-17(11-9-15)14(2)16-6-4-3-5-7-16/h12,14-17H,3-11H2,1-2H3,(H,19,20)
InChIKeyZDNFYSAATFUOAP-UHFFFAOYSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid (CID 67084326) is 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid is CC(=CC1CCC(C(C)C2CCCCC2)CC1)C(=O)O.
What is the InChIKey of 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid?
The InChIKey is ZDNFYSAATFUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(18(19)20)12-15-8-10-17(11-9-15)14(2)16-6-4-3-5-7-16/h12,14-17H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid?
3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67084326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).