(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one

C23H36O3 — CID 70393554

IUPAC(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)CCC(=O)C#CC(C)(C)C
InChIInChI=1S/C23H36O3/c1-19(12-13-21(24)14-16-23(3,4)5)9-8-10-20(2)15-18-26-22-11-6-7-17-25-22/h9,15,22H,6-8,10-13,17-18H2,1-5H3/b19-9+,20-15+
InChIKeyHHTJYLQSUYTWOK-WOWYBKFKSA-N
MW360.54 g/mol
LogP5.60
Rot. Bonds9

About (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one

(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one (PubChem CID 70393554) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one.

Molecular Properties

Compound Name(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one
PubChem CID70393554
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)CCC(=O)C#CC(C)(C)C
InChIInChI=1S/C23H36O3/c1-19(12-13-21(24)14-16-23(3,4)5)9-8-10-20(2)15-18-26-22-11-6-7-17-25-22/h9,15,22H,6-8,10-13,17-18H2,1-5H3/b19-9+,20-15+
InChIKeyHHTJYLQSUYTWOK-WOWYBKFKSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one 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 (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one?
The IUPAC name of (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one (CID 70393554) is (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one.
What is the SMILES notation for (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one?
The canonical SMILES for (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one is C/C(=C\COC1CCCCO1)CC/C=C(\C)CCC(=O)C#CC(C)(C)C.
What is the InChIKey of (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one?
The InChIKey is HHTJYLQSUYTWOK-WOWYBKFKSA-N. The full InChI is InChI=1S/C23H36O3/c1-19(12-13-21(24)14-16-23(3,4)5)9-8-10-20(2)15-18-26-22-11-6-7-17-25-22/h9,15,22H,6-8,10-13,17-18H2,1-5H3/b19-9+,20-15+.
What are the key properties of (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one?
(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one has a molecular weight of 360.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one is sourced from PubChem (CID 70393554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).