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

C21H36O3 — CID 70161205

IUPAC(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol
SMILESCC(C)=CCCC(O)/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C21H36O3/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/h9,11,14,20-22H,5-8,10,12-13,15-16H2,1-4H3/b18-14+,19-11+
InChIKeyHYAXCWLXIZPOEX-VCMYSCNVSA-N
MW336.52 g/mol
LogP5.31
Rot. Bonds10

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

(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol (PubChem CID 70161205) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol.

Molecular Properties

Compound Name(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol
PubChem CID70161205
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol
SMILESCC(C)=CCCC(O)/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C21H36O3/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/h9,11,14,20-22H,5-8,10,12-13,15-16H2,1-4H3/b18-14+,19-11+
InChIKeyHYAXCWLXIZPOEX-VCMYSCNVSA-N
XLogP5.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.31
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 (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol?
The IUPAC name of (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol (CID 70161205) is (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol.
What is the SMILES notation for (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol?
The canonical SMILES for (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol is CC(C)=CCCC(O)/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol?
The InChIKey is HYAXCWLXIZPOEX-VCMYSCNVSA-N. The full InChI is InChI=1S/C21H36O3/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/h9,11,14,20-22H,5-8,10,12-13,15-16H2,1-4H3/b18-14+,19-11+.
What are the key properties of (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol?
(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol has a molecular weight of 336.52 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol is sourced from PubChem (CID 70161205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).