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

C19H33O3P — CID 134841068

IUPAC6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-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/h10-13,18H,7-9,14-15H2,1-6H3/b12-11+,16-13+
InChIKeyZHJYMPXWALJFOU-VUWKKMCJSA-N
MW340.44 g/mol
LogP6.14
Rot. Bonds8

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

6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene (PubChem CID 134841068) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene
PubChem CID134841068
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-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/h10-13,18H,7-9,14-15H2,1-6H3/b12-11+,16-13+
InChIKeyZHJYMPXWALJFOU-VUWKKMCJSA-N
XLogP6.14
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 ≤ 56.14
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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Related Compounds

Diethyl[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]phosphonate
CID 277402
6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene
CID 122205509
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
(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene
CID 102017535
(E,8E)-8-(diethoxyphosphorylmethylidene)tridec-6-ene
CID 102017536
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
2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 15170600
2-[(1E,3E)-5-[ethoxy(methoxy)phosphoryl]-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 19933559

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene (CID 134841068) is 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-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,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene?
The InChIKey is ZHJYMPXWALJFOU-VUWKKMCJSA-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/h10-13,18H,7-9,14-15H2,1-6H3/b12-11+,16-13+.
What are the key properties of 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene?
6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene has a molecular weight of 340.44 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 134841068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).