4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one

C17H28O2 — CID 19070144

IUPAC4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one
SMILESCOC1CCC(/C=C/CCC2CCC(=O)CC2)CC1
InChIInChI=1S/C17H28O2/c1-19-17-12-8-15(9-13-17)5-3-2-4-14-6-10-16(18)11-7-14/h3,5,14-15,17H,2,4,6-13H2,1H3/b5-3+
InChIKeyMMSDEWAREMAJCA-HWKANZROSA-N
MW264.41 g/mol
LogP4.29
Rot. Bonds5

About 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one

4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one (PubChem CID 19070144) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one
PubChem CID19070144
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one
SMILESCOC1CCC(/C=C/CCC2CCC(=O)CC2)CC1
InChIInChI=1S/C17H28O2/c1-19-17-12-8-15(9-13-17)5-3-2-4-14-6-10-16(18)11-7-14/h3,5,14-15,17H,2,4,6-13H2,1H3/b5-3+
InChIKeyMMSDEWAREMAJCA-HWKANZROSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one?
The IUPAC name of 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one (CID 19070144) is 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one?
The canonical SMILES for 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one is COC1CCC(/C=C/CCC2CCC(=O)CC2)CC1.
What is the InChIKey of 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one?
The InChIKey is MMSDEWAREMAJCA-HWKANZROSA-N. The full InChI is InChI=1S/C17H28O2/c1-19-17-12-8-15(9-13-17)5-3-2-4-14-6-10-16(18)11-7-14/h3,5,14-15,17H,2,4,6-13H2,1H3/b5-3+.
What are the key properties of 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one?
4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-methoxycyclohexyl)but-3-enyl]cyclohexan-1-one is sourced from PubChem (CID 19070144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).