(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one

C20H34O3 — CID 12000504

IUPAC(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CCCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-17(11-7-13-19(3)21)9-6-10-18(2)12-8-16-23-20-14-4-5-15-22-20/h10-11,20H,4-9,12-16H2,1-3H3/b17-11+,18-10+
InChIKeyAQULVSJOSFCIIU-BOJOMDSJSA-N
MW322.49 g/mol
LogP5.35
Rot. Bonds11

About (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one

(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one (PubChem CID 12000504) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one.

Molecular Properties

Compound Name(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one
PubChem CID12000504
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CCCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-17(11-7-13-19(3)21)9-6-10-18(2)12-8-16-23-20-14-4-5-15-22-20/h10-11,20H,4-9,12-16H2,1-3H3/b17-11+,18-10+
InChIKeyAQULVSJOSFCIIU-BOJOMDSJSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.35
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 (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one?
The IUPAC name of (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one (CID 12000504) is (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one.
What is the SMILES notation for (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one?
The canonical SMILES for (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one is CC(=O)CC/C=C(\C)CC/C=C(\C)CCCOC1CCCCO1.
What is the InChIKey of (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one?
The InChIKey is AQULVSJOSFCIIU-BOJOMDSJSA-N. The full InChI is InChI=1S/C20H34O3/c1-17(11-7-13-19(3)21)9-6-10-18(2)12-8-16-23-20-14-4-5-15-22-20/h10-11,20H,4-9,12-16H2,1-3H3/b17-11+,18-10+.
What are the key properties of (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one?
(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one has a molecular weight of 322.49 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one is sourced from PubChem (CID 12000504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).