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

C19H33O3P — CID 11046086

IUPAC2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOP(=O)(C/C=C(C)/C=C/C1=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/h11-13H,7-10,14-15H2,1-6H3/b12-11+,16-13+
InChIKeyOXWMYIHZAKKTKJ-VUWKKMCJSA-N
MW340.44 g/mol
LogP6.28
Rot. Bonds8

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

2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 11046086) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID11046086
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOP(=O)(C/C=C(C)/C=C/C1=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/h11-13H,7-10,14-15H2,1-6H3/b12-11+,16-13+
InChIKeyOXWMYIHZAKKTKJ-VUWKKMCJSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Retinol phosphate
CID 6438395
6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene
CID 134841068
6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene
CID 122205509
1-[(Z)-1-diethoxyphosphorylhex-1-en-2-yl]cyclohexene
CID 134934924
(Z)-1-diethoxyphosphoryl-4-methyltetradec-2-ene
CID 134982133
(E)-1-diethoxyphosphoryl-4-methyltetradec-2-ene
CID 134983431
(4Z,6E)-4-[(E)-2-diethoxyphosphorylethenyl]-5,6-dipropyldeca-4,6-diene
CID 135026457
(E,5E)-5-(diethoxyphosphorylmethylidene)-4-ethyldec-3-ene
CID 11186158
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
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
CID 121995

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 11046086) is 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is CCOP(=O)(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is OXWMYIHZAKKTKJ-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/h11-13H,7-10,14-15H2,1-6H3/b12-11+,16-13+.
What are the key properties of 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 340.44 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11046086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).