5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one

C19H32O2 — CID 123796585

IUPAC5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one
SMILESCCCC1CC(CC(C)CCC(=O)C=C2CCOCC2)C1
InChIInChI=1S/C19H32O2/c1-3-4-17-12-18(13-17)11-15(2)5-6-19(20)14-16-7-9-21-10-8-16/h14-15,17-18H,3-13H2,1-2H3
InChIKeyWKVBRKPNPKAXNJ-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.93
Rot. Bonds8

About 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one

5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one (PubChem CID 123796585) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one.

Molecular Properties

Compound Name5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one
PubChem CID123796585
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one
SMILESCCCC1CC(CC(C)CCC(=O)C=C2CCOCC2)C1
InChIInChI=1S/C19H32O2/c1-3-4-17-12-18(13-17)11-15(2)5-6-19(20)14-16-7-9-21-10-8-16/h14-15,17-18H,3-13H2,1-2H3
InChIKeyWKVBRKPNPKAXNJ-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one?
The IUPAC name of 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one (CID 123796585) is 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one.
What is the SMILES notation for 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one?
The canonical SMILES for 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one is CCCC1CC(CC(C)CCC(=O)C=C2CCOCC2)C1.
What is the InChIKey of 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one?
The InChIKey is WKVBRKPNPKAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-17-12-18(13-17)11-15(2)5-6-19(20)14-16-7-9-21-10-8-16/h14-15,17-18H,3-13H2,1-2H3.
What are the key properties of 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one?
5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one has a molecular weight of 292.46 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(oxan-4-ylidene)-6-(3-propylcyclobutyl)hexan-2-one is sourced from PubChem (CID 123796585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).