2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol

C20H34O3 — CID 70413294

IUPAC2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol
SMILESCC(C)C=CC(O)CCC=CCCC=CCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-18(2)14-15-19(21)12-8-6-4-3-5-7-10-16-22-20-13-9-11-17-23-20/h4,6-7,10,14-15,18-21H,3,5,8-9,11-13,16-17H2,1-2H3
InChIKeyBKONJXQDABLULD-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.78
Rot. Bonds11

About 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol

2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol (PubChem CID 70413294) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol.

Molecular Properties

Compound Name2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol
PubChem CID70413294
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol
SMILESCC(C)C=CC(O)CCC=CCCC=CCOC1CCCCO1
InChIInChI=1S/C20H34O3/c1-18(2)14-15-19(21)12-8-6-4-3-5-7-10-16-22-20-13-9-11-17-23-20/h4,6-7,10,14-15,18-21H,3,5,8-9,11-13,16-17H2,1-2H3
InChIKeyBKONJXQDABLULD-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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'}

Analyze 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol?
The IUPAC name of 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol (CID 70413294) is 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol.
What is the SMILES notation for 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol?
The canonical SMILES for 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol is CC(C)C=CC(O)CCC=CCCC=CCOC1CCCCO1.
What is the InChIKey of 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol?
The InChIKey is BKONJXQDABLULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)14-15-19(21)12-8-6-4-3-5-7-10-16-22-20-13-9-11-17-23-20/h4,6-7,10,14-15,18-21H,3,5,8-9,11-13,16-17H2,1-2H3.
What are the key properties of 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol?
2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol has a molecular weight of 322.49 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-14-(oxan-2-yloxy)tetradeca-3,8,12-trien-5-ol is sourced from PubChem (CID 70413294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).