3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one

C21H34O3 — CID 57136765

IUPAC3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESCC=C(C)C(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-5-19(4)20(22)13-12-17(2)9-8-10-18(3)14-16-24-21-11-6-7-15-23-21/h5,9,14,21H,6-8,10-13,15-16H2,1-4H3
InChIKeyDKDKTPNJJYVRHY-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds10

About 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one

3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (PubChem CID 57136765) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.

Molecular Properties

Compound Name3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
PubChem CID57136765
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESCC=C(C)C(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-5-19(4)20(22)13-12-17(2)9-8-10-18(3)14-16-24-21-11-6-7-15-23-21/h5,9,14,21H,6-8,10-13,15-16H2,1-4H3
InChIKeyDKDKTPNJJYVRHY-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The IUPAC name of 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (CID 57136765) is 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.
What is the SMILES notation for 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The canonical SMILES for 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is CC=C(C)C(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The InChIKey is DKDKTPNJJYVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-19(4)20(22)13-12-17(2)9-8-10-18(3)14-16-24-21-11-6-7-15-23-21/h5,9,14,21H,6-8,10-13,15-16H2,1-4H3.
What are the key properties of 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
3,7,11-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 3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is sourced from PubChem (CID 57136765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).