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

C23H38O3 — CID 54283314

IUPAC2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol
SMILESCC(=CCOC1CCCCO1)CCC=C(C)CCC(O)C#CC(C)(C)C
InChIInChI=1S/C23H38O3/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/h9,15,21-22,24H,6-8,10-13,17-18H2,1-5H3
InChIKeyRSIIXTLBQJBVMH-UHFFFAOYSA-N
MW362.55 g/mol
LogP5.39
Rot. Bonds9

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

2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol (PubChem CID 54283314) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol.

Molecular Properties

Compound Name2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol
PubChem CID54283314
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol
SMILESCC(=CCOC1CCCCO1)CCC=C(C)CCC(O)C#CC(C)(C)C
InChIInChI=1S/C23H38O3/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/h9,15,21-22,24H,6-8,10-13,17-18H2,1-5H3
InChIKeyRSIIXTLBQJBVMH-UHFFFAOYSA-N
XLogP5.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol?
The IUPAC name of 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol (CID 54283314) is 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol.
What is the SMILES notation for 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol?
The canonical SMILES for 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol is CC(=CCOC1CCCCO1)CCC=C(C)CCC(O)C#CC(C)(C)C.
What is the InChIKey of 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol?
The InChIKey is RSIIXTLBQJBVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/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/h9,15,21-22,24H,6-8,10-13,17-18H2,1-5H3.
What are the key properties of 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol?
2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol has a molecular weight of 362.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol is sourced from PubChem (CID 54283314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).