(6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol

C20H34O3 — CID 141449230

IUPAC(6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol
SMILESC=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C20H34O3/c1-5-20(4,21)14-9-12-17(2)10-8-11-18(3)16-23-19-13-6-7-15-22-19/h5,11-12,19,21H,1,6-10,13-16H2,2-4H3/b17-12+,18-11+
InChIKeyGHVHVOGPEVEDOD-VQVMMYKWSA-N
MW322.49 g/mol
LogP4.92
Rot. Bonds10

About (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol

(6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol (PubChem CID 141449230) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol.

Molecular Properties

Compound Name(6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol
PubChem CID141449230
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol
SMILESC=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C20H34O3/c1-5-20(4,21)14-9-12-17(2)10-8-11-18(3)16-23-19-13-6-7-15-22-19/h5,11-12,19,21H,1,6-10,13-16H2,2-4H3/b17-12+,18-11+
InChIKeyGHVHVOGPEVEDOD-VQVMMYKWSA-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 (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol?
The IUPAC name of (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol (CID 141449230) is (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol.
What is the SMILES notation for (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol?
The canonical SMILES for (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol is C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1CCCCO1.
What is the InChIKey of (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol?
The InChIKey is GHVHVOGPEVEDOD-VQVMMYKWSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-20(4,21)14-9-12-17(2)10-8-11-18(3)16-23-19-13-6-7-15-22-19/h5,11-12,19,21H,1,6-10,13-16H2,2-4H3/b17-12+,18-11+.
What are the key properties of (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol?
(6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-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 (6E,10E)-3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol is sourced from PubChem (CID 141449230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).