3-propyl-1-oxacyclohexadec-7-en-2-one

C18H32O2 — CID 67424934

IUPAC3-propyl-1-oxacyclohexadec-7-en-2-one
SMILESCCCC1CCCC=CCCCCCCCCOC1=O
InChIInChI=1S/C18H32O2/c1-2-14-17-15-12-10-8-6-4-3-5-7-9-11-13-16-20-18(17)19/h6,8,17H,2-5,7,9-16H2,1H3
InChIKeyMIWXLLOORTWVLD-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds2

About 3-propyl-1-oxacyclohexadec-7-en-2-one

3-propyl-1-oxacyclohexadec-7-en-2-one (PubChem CID 67424934) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-propyl-1-oxacyclohexadec-7-en-2-one.

Molecular Properties

Compound Name3-propyl-1-oxacyclohexadec-7-en-2-one
PubChem CID67424934
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-propyl-1-oxacyclohexadec-7-en-2-one
SMILESCCCC1CCCC=CCCCCCCCCOC1=O
InChIInChI=1S/C18H32O2/c1-2-14-17-15-12-10-8-6-4-3-5-7-9-11-13-16-20-18(17)19/h6,8,17H,2-5,7,9-16H2,1H3
InChIKeyMIWXLLOORTWVLD-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
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 3-propyl-1-oxacyclohexadec-7-en-2-one?
The IUPAC name of 3-propyl-1-oxacyclohexadec-7-en-2-one (CID 67424934) is 3-propyl-1-oxacyclohexadec-7-en-2-one.
What is the SMILES notation for 3-propyl-1-oxacyclohexadec-7-en-2-one?
The canonical SMILES for 3-propyl-1-oxacyclohexadec-7-en-2-one is CCCC1CCCC=CCCCCCCCCOC1=O.
What is the InChIKey of 3-propyl-1-oxacyclohexadec-7-en-2-one?
The InChIKey is MIWXLLOORTWVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-2-14-17-15-12-10-8-6-4-3-5-7-9-11-13-16-20-18(17)19/h6,8,17H,2-5,7,9-16H2,1H3.
What are the key properties of 3-propyl-1-oxacyclohexadec-7-en-2-one?
3-propyl-1-oxacyclohexadec-7-en-2-one has a molecular weight of 280.45 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-oxacyclohexadec-7-en-2-one is sourced from PubChem (CID 67424934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).