2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one

C21H34O3 — CID 54062168

IUPAC2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one
SMILESCC(C)=CCCC(=O)C(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-17(2)9-7-12-20(22)19(4)11-8-10-18(3)14-16-24-21-13-5-6-15-23-21/h9,11,14,21H,5-8,10,12-13,15-16H2,1-4H3
InChIKeyMAMCGEVQLODOTR-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds10

About 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one

2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one (PubChem CID 54062168) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one.

Molecular Properties

Compound Name2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one
PubChem CID54062168
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one
SMILESCC(C)=CCCC(=O)C(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-17(2)9-7-12-20(22)19(4)11-8-10-18(3)14-16-24-21-13-5-6-15-23-21/h9,11,14,21H,5-8,10,12-13,15-16H2,1-4H3
InChIKeyMAMCGEVQLODOTR-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.52
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 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-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 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one?
The IUPAC name of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one (CID 54062168) is 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one.
What is the SMILES notation for 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one?
The canonical SMILES for 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one is CC(C)=CCCC(=O)C(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one?
The InChIKey is MAMCGEVQLODOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-17(2)9-7-12-20(22)19(4)11-8-10-18(3)14-16-24-21-13-5-6-15-23-21/h9,11,14,21H,5-8,10,12-13,15-16H2,1-4H3.
What are the key properties of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one?
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one has a molecular weight of 334.50 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one is sourced from PubChem (CID 54062168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).