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

C21H34O3 — CID 54387343

IUPAC2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESCC(C)=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-17(2)16-20(22)12-11-18(3)8-7-9-19(4)13-15-24-21-10-5-6-14-23-21/h8,13,16,21H,5-7,9-12,14-15H2,1-4H3
InChIKeyVEDUZVCWQMPDLN-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds10

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

2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (PubChem CID 54387343) 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-4-one.

Molecular Properties

Compound Name2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
PubChem CID54387343
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESCC(C)=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-17(2)16-20(22)12-11-18(3)8-7-9-19(4)13-15-24-21-10-5-6-14-23-21/h8,13,16,21H,5-7,9-12,14-15H2,1-4H3
InChIKeyVEDUZVCWQMPDLN-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-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

Related Compounds

[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
2-[(2E,6Z)-7-(fluoromethyl)-3,11-dimethyldodeca-2,6,10-trienoxy]oxane
CID 25227676
2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
CID 23726956
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
CID 54117714
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
CID 54406454
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167

Frequently Asked Questions

What is the IUPAC name of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The IUPAC name of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (CID 54387343) is 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.
What is the SMILES notation for 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The canonical SMILES for 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is CC(C)=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The InChIKey is VEDUZVCWQMPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-17(2)16-20(22)12-11-18(3)8-7-9-19(4)13-15-24-21-10-5-6-14-23-21/h8,13,16,21H,5-7,9-12,14-15H2,1-4H3.
What are the key properties of 2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-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-4-one is sourced from PubChem (CID 54387343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).