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

C20H34O3 — CID 54454617

IUPAC7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol
SMILESCC=CC(O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,19-21H,5-7,10-13,15-16H2,1-3H3
InChIKeyWXHPTXISTLHGIU-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.92
Rot. Bonds10

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

7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol (PubChem CID 54454617) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol.

Molecular Properties

Compound Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol
PubChem CID54454617
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol
SMILESCC=CC(O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,19-21H,5-7,10-13,15-16H2,1-3H3
InChIKeyWXHPTXISTLHGIU-UHFFFAOYSA-N
XLogP4.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol?
The IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol (CID 54454617) is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol.
What is the SMILES notation for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol?
The canonical SMILES for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol 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-ol?
The InChIKey is WXHPTXISTLHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,19-21H,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-ol?
7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol has a molecular weight of 322.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 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-ol is sourced from PubChem (CID 54454617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).