3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol

C19H33O4P — CID 141144142

IUPAC3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCCOP(=O)(CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)OCC
InChIInChI=1S/C19H33O4P/c1-7-22-24(21,23-8-2)14-12-15(3)9-10-17-16(4)18(20)11-13-19(17,5)6/h9-10,12,18,20H,7-8,11,13-14H2,1-6H3
InChIKeyQWCVWLGVAJAYLN-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.25
Rot. Bonds8

About 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol

3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 141144142) has the molecular formula C19H33O4P and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID141144142
Molecular FormulaC19H33O4P
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Name3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCCOP(=O)(CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)OCC
InChIInChI=1S/C19H33O4P/c1-7-22-24(21,23-8-2)14-12-15(3)9-10-17-16(4)18(20)11-13-19(17,5)6/h9-10,12,18,20H,7-8,11,13-14H2,1-6H3
InChIKeyQWCVWLGVAJAYLN-UHFFFAOYSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-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 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol (CID 141144142) is 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol is CCOP(=O)(CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)OCC.
What is the InChIKey of 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is QWCVWLGVAJAYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O4P/c1-7-22-24(21,23-8-2)14-12-15(3)9-10-17-16(4)18(20)11-13-19(17,5)6/h9-10,12,18,20H,7-8,11,13-14H2,1-6H3.
What are the key properties of 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol?
3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 356.44 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 141144142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).