7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol

C20H34O3 — CID 54376169

IUPAC7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol
SMILESC=CCCCC(O)C(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-4-5-6-12-19(21)18(3)11-9-10-17(2)14-16-23-20-13-7-8-15-22-20/h4,11,14,19-21H,1,5-10,12-13,15-16H2,2-3H3
InChIKeyUWQBSHGCOWUKCX-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.92
Rot. Bonds11

About 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol

7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol (PubChem CID 54376169) 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-1,7,11-trien-6-ol.

Molecular Properties

Compound Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol
PubChem CID54376169
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol
SMILESC=CCCCC(O)C(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-4-5-6-12-19(21)18(3)11-9-10-17(2)14-16-23-20-13-7-8-15-22-20/h4,11,14,19-21H,1,5-10,12-13,15-16H2,2-3H3
InChIKeyUWQBSHGCOWUKCX-UHFFFAOYSA-N
XLogP4.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1,7,11-trien-6-ol?
The IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol (CID 54376169) is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol.
What is the SMILES notation for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol?
The canonical SMILES for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol is C=CCCCC(O)C(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol?
The InChIKey is UWQBSHGCOWUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-4-5-6-12-19(21)18(3)11-9-10-17(2)14-16-23-20-13-7-8-15-22-20/h4,11,14,19-21H,1,5-10,12-13,15-16H2,2-3H3.
What are the key properties of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol?
7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol has a molecular weight of 322.49 g/mol, XLogP of 4.92, 11 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-1,7,11-trien-6-ol is sourced from PubChem (CID 54376169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).