1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone

C19H26O — CID 89325812

IUPAC1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone
SMILESC=CCCC1CCC(c2ccc(C(C)=O)cc2)CC1C
InChIInChI=1S/C19H26O/c1-4-5-6-16-7-12-19(13-14(16)2)18-10-8-17(9-11-18)15(3)20/h4,8-11,14,16,19H,1,5-7,12-13H2,2-3H3
InChIKeyFMEYZNWOHPZROX-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.38
Rot. Bonds5

About 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone

1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone (PubChem CID 89325812) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone
PubChem CID89325812
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone
SMILESC=CCCC1CCC(c2ccc(C(C)=O)cc2)CC1C
InChIInChI=1S/C19H26O/c1-4-5-6-16-7-12-19(13-14(16)2)18-10-8-17(9-11-18)15(3)20/h4,8-11,14,16,19H,1,5-7,12-13H2,2-3H3
InChIKeyFMEYZNWOHPZROX-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
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 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone (CID 89325812) is 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone is C=CCCC1CCC(c2ccc(C(C)=O)cc2)CC1C.
What is the InChIKey of 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone?
The InChIKey is FMEYZNWOHPZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O/c1-4-5-6-16-7-12-19(13-14(16)2)18-10-8-17(9-11-18)15(3)20/h4,8-11,14,16,19H,1,5-7,12-13H2,2-3H3.
What are the key properties of 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone?
1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone has a molecular weight of 270.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone is sourced from PubChem (CID 89325812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).