13-methyl-1-oxacyclohexadeca-4,9-dien-2-one

C16H26O2 — CID 70375947

IUPAC13-methyl-1-oxacyclohexadeca-4,9-dien-2-one
SMILESCC1CCC=CCCCC=CCC(=O)OCCC1
InChIInChI=1S/C16H26O2/c1-15-11-8-6-4-2-3-5-7-9-13-16(17)18-14-10-12-15/h4,6-7,9,15H,2-3,5,8,10-14H2,1H3
InChIKeyGFACYJHYNHVPRU-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds

About 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one

13-methyl-1-oxacyclohexadeca-4,9-dien-2-one (PubChem CID 70375947) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one.

Molecular Properties

Compound Name13-methyl-1-oxacyclohexadeca-4,9-dien-2-one
PubChem CID70375947
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name13-methyl-1-oxacyclohexadeca-4,9-dien-2-one
SMILESCC1CCC=CCCCC=CCC(=O)OCCC1
InChIInChI=1S/C16H26O2/c1-15-11-8-6-4-2-3-5-7-9-13-16(17)18-14-10-12-15/h4,6-7,9,15H,2-3,5,8,10-14H2,1H3
InChIKeyGFACYJHYNHVPRU-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
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 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one?
The IUPAC name of 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one (CID 70375947) is 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one.
What is the SMILES notation for 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one?
The canonical SMILES for 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one is CC1CCC=CCCCC=CCC(=O)OCCC1.
What is the InChIKey of 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one?
The InChIKey is GFACYJHYNHVPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-15-11-8-6-4-2-3-5-7-9-13-16(17)18-14-10-12-15/h4,6-7,9,15H,2-3,5,8,10-14H2,1H3.
What are the key properties of 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one?
13-methyl-1-oxacyclohexadeca-4,9-dien-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1-oxacyclohexadeca-4,9-dien-2-one is sourced from PubChem (CID 70375947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).