7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one

C20H32O3 — CID 54399326

IUPAC7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESCC=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,20H,5-7,10-13,15-16H2,1-3H3
InChIKeyVMGUIEPBGHCREL-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds10

About 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one

7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (PubChem CID 54399326) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.

Molecular Properties

Compound Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
PubChem CID54399326
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESCC=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,20H,5-7,10-13,15-16H2,1-3H3
InChIKeyVMGUIEPBGHCREL-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (CID 54399326) is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.
What is the SMILES notation for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The canonical SMILES for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is CC=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The InChIKey is VMGUIEPBGHCREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,20H,5-7,10-13,15-16H2,1-3H3.
What are the key properties of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one has a molecular weight of 320.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is sourced from PubChem (CID 54399326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).