2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene

C19H33O3P — CID 11313813

IUPAC2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOP(=O)(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C19H33O3P/c1-7-21-23(20,22-8-2)15-13-16(3)11-12-18-17(4)10-9-14-19(18,5)6/h11,13,15H,7-10,12,14H2,1-6H3/b15-13+,16-11+
InChIKeyQOVRIGVYYRSIDM-BUMSEXPSSA-N
MW340.44 g/mol
LogP6.63
Rot. Bonds8

About 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene

2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 11313813) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID11313813
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOP(=O)(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C19H33O3P/c1-7-21-23(20,22-8-2)15-13-16(3)11-12-18-17(4)10-9-14-19(18,5)6/h11,13,15H,7-10,12,14H2,1-6H3/b15-13+,16-11+
InChIKeyQOVRIGVYYRSIDM-BUMSEXPSSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene (CID 11313813) is 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene is CCOP(=O)(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is QOVRIGVYYRSIDM-BUMSEXPSSA-N. The full InChI is InChI=1S/C19H33O3P/c1-7-21-23(20,22-8-2)15-13-16(3)11-12-18-17(4)10-9-14-19(18,5)6/h11,13,15H,7-10,12,14H2,1-6H3/b15-13+,16-11+.
What are the key properties of 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene?
2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 340.44 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11313813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).