12-(oxan-2-yloxy)dodeca-6,10-dien-3-one

C17H28O3 — CID 70411892

IUPAC12-(oxan-2-yloxy)dodeca-6,10-dien-3-one
SMILESCCC(=O)CCC=CCCC=CCOC1CCCCO1
InChIInChI=1S/C17H28O3/c1-2-16(18)12-8-6-4-3-5-7-10-14-19-17-13-9-11-15-20-17/h4,6-7,10,17H,2-3,5,8-9,11-15H2,1H3
InChIKeyYYURKRBCJXWGHS-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.18
Rot. Bonds10

About 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one

12-(oxan-2-yloxy)dodeca-6,10-dien-3-one (PubChem CID 70411892) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one.

Molecular Properties

Compound Name12-(oxan-2-yloxy)dodeca-6,10-dien-3-one
PubChem CID70411892
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name12-(oxan-2-yloxy)dodeca-6,10-dien-3-one
SMILESCCC(=O)CCC=CCCC=CCOC1CCCCO1
InChIInChI=1S/C17H28O3/c1-2-16(18)12-8-6-4-3-5-7-10-14-19-17-13-9-11-15-20-17/h4,6-7,10,17H,2-3,5,8-9,11-15H2,1H3
InChIKeyYYURKRBCJXWGHS-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one?
The IUPAC name of 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one (CID 70411892) is 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one.
What is the SMILES notation for 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one?
The canonical SMILES for 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one is CCC(=O)CCC=CCCC=CCOC1CCCCO1.
What is the InChIKey of 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one?
The InChIKey is YYURKRBCJXWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-2-16(18)12-8-6-4-3-5-7-10-14-19-17-13-9-11-15-20-17/h4,6-7,10,17H,2-3,5,8-9,11-15H2,1H3.
What are the key properties of 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one?
12-(oxan-2-yloxy)dodeca-6,10-dien-3-one has a molecular weight of 280.41 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(oxan-2-yloxy)dodeca-6,10-dien-3-one is sourced from PubChem (CID 70411892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).