3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one

C19H26O — CID 90928376

IUPAC3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one
SMILESCCCCC1=CC(c2ccccc2)CC(=O)C1CCC
InChIInChI=1S/C19H26O/c1-3-5-10-16-13-17(15-11-7-6-8-12-15)14-19(20)18(16)9-4-2/h6-8,11-13,17-18H,3-5,9-10,14H2,1-2H3
InChIKeyHIAVNIIHHIESSV-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.28
Rot. Bonds6

About 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one

3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one (PubChem CID 90928376) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one.

Molecular Properties

Compound Name3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one
PubChem CID90928376
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one
SMILESCCCCC1=CC(c2ccccc2)CC(=O)C1CCC
InChIInChI=1S/C19H26O/c1-3-5-10-16-13-17(15-11-7-6-8-12-15)14-19(20)18(16)9-4-2/h6-8,11-13,17-18H,3-5,9-10,14H2,1-2H3
InChIKeyHIAVNIIHHIESSV-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.28
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 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one?
The IUPAC name of 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one (CID 90928376) is 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one.
What is the SMILES notation for 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one?
The canonical SMILES for 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one is CCCCC1=CC(c2ccccc2)CC(=O)C1CCC.
What is the InChIKey of 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one?
The InChIKey is HIAVNIIHHIESSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O/c1-3-5-10-16-13-17(15-11-7-6-8-12-15)14-19(20)18(16)9-4-2/h6-8,11-13,17-18H,3-5,9-10,14H2,1-2H3.
What are the key properties of 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one?
3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one has a molecular weight of 270.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-phenyl-2-propylcyclohex-3-en-1-one is sourced from PubChem (CID 90928376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).