2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one

C16H28O2 — CID 54376616

IUPAC2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one
SMILESCC=CCC1C(=O)CCC1COCCCCCC
InChIInChI=1S/C16H28O2/c1-3-5-7-8-12-18-13-14-10-11-16(17)15(14)9-6-4-2/h4,6,14-15H,3,5,7-13H2,1-2H3
InChIKeyUWYNFOVQSUVWMY-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.14
Rot. Bonds9

About 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one

2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one (PubChem CID 54376616) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one
PubChem CID54376616
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one
SMILESCC=CCC1C(=O)CCC1COCCCCCC
InChIInChI=1S/C16H28O2/c1-3-5-7-8-12-18-13-14-10-11-16(17)15(14)9-6-4-2/h4,6,14-15H,3,5,7-13H2,1-2H3
InChIKeyUWYNFOVQSUVWMY-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one?
The IUPAC name of 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one (CID 54376616) is 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one.
What is the SMILES notation for 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one?
The canonical SMILES for 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one is CC=CCC1C(=O)CCC1COCCCCCC.
What is the InChIKey of 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one?
The InChIKey is UWYNFOVQSUVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-7-8-12-18-13-14-10-11-16(17)15(14)9-6-4-2/h4,6,14-15H,3,5,7-13H2,1-2H3.
What are the key properties of 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one?
2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-3-(hexoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 54376616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).