6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene

C19H33O3P — CID 122205509

IUPAC6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene
SMILESCCOP(=O)(/C=C/C(C)/C=C/C1C(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/h10-13,15-16,18H,7-9,14H2,1-6H3/b12-11+,15-13+
InChIKeyWPXZNZFSXGOOKA-NOVYJZLUSA-N
MW340.44 g/mol
LogP6.34
Rot. Bonds8

About 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene

6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene (PubChem CID 122205509) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene
PubChem CID122205509
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene
SMILESCCOP(=O)(/C=C/C(C)/C=C/C1C(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/h10-13,15-16,18H,7-9,14H2,1-6H3/b12-11+,15-13+
InChIKeyWPXZNZFSXGOOKA-NOVYJZLUSA-N
XLogP6.34
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 ≤ 56.34
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'}

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Related Compounds

6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene
CID 134841068
Diethyl[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]phosphonate
CID 277402
9,9-Bis(diethoxyphosphoryl)-2,6-dimethylnon-2-ene
CID 134930337
(Z)-1-diethoxyphosphoryl-4-methyltetradec-2-ene
CID 134982133
(E)-1-diethoxyphosphoryl-4-methyltetradec-2-ene
CID 134983431
(4S)-1-(diethoxyphosphorylmethyl)-6-fluoro-4-prop-1-en-2-ylcyclohexene
CID 101027990
Diethyl[2-(4-methylcyclohex-3-en-1-yl)propyl]phosphonate
CID 277404
2-[(1E,3E,5E,7E)-8-diethoxyphosphoryl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 101657460
1-(Diethoxyphosphorylmethyl)-4-propan-2-ylcyclohexene
CID 277403
Vitamin A Impurity 76
CID 11046086
2-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,3,3-trimethylcyclohexene
CID 11056945
2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene
CID 11313813

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene (CID 122205509) is 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene is CCOP(=O)(/C=C/C(C)/C=C/C1C(C)=CCCC1(C)C)OCC.
What is the InChIKey of 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene?
The InChIKey is WPXZNZFSXGOOKA-NOVYJZLUSA-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/h10-13,15-16,18H,7-9,14H2,1-6H3/b12-11+,15-13+.
What are the key properties of 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene?
6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene has a molecular weight of 340.44 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 122205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).