4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene

C15H30O6P2 — CID 11100686

IUPAC4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC=C(C)CC1
InChIInChI=1S/C15H30O6P2/c1-6-18-22(16,19-7-2)15(12-10-14(5)11-13-15)23(17,20-8-3)21-9-4/h10H,6-9,11-13H2,1-5H3
InChIKeyDFXRPKPOOBEMCP-UHFFFAOYSA-N
MW368.35 g/mol
LogP5.35
Rot. Bonds10

About 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene

4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene (PubChem CID 11100686) has the molecular formula C15H30O6P2 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene
PubChem CID11100686
Molecular FormulaC15H30O6P2
Molecular Weight368.35 g/mol
Exact Mass368.15
IUPAC Name4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC=C(C)CC1
InChIInChI=1S/C15H30O6P2/c1-6-18-22(16,19-7-2)15(12-10-14(5)11-13-15)23(17,20-8-3)21-9-4/h10H,6-9,11-13H2,1-5H3
InChIKeyDFXRPKPOOBEMCP-UHFFFAOYSA-N
XLogP5.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Trans,6-trans-farnesyl diphosphate(3-)
CID 15983959
Geranyl diphosphate(3-)
CID 19379894
2-cis,6-trans-Farnesyl diphosphate(3-)
CID 25245621
Neryl diphosphate(3-)
CID 25245689
(2Z,6Z)-farnesyl diphosphate
CID 45479402
Farnesyl methylenediphosphonate
CID 9886161
[(2E,6E)-7,11-dimethyl-3-propyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 44294487
[(2E,6E)-3-ethyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 44349537
(E)-2-methylgeranyl diphosphate(3-)
CID 51351721
[(E)-3-methyltetradec-2-enyl] phosphono hydrogen phosphate
CID 127048780
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
2-Cyclohexylideneethyl phosphono hydrogen phosphate
CID 102318977

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene (CID 11100686) is 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene is CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC=C(C)CC1.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene?
The InChIKey is DFXRPKPOOBEMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6P2/c1-6-18-22(16,19-7-2)15(12-10-14(5)11-13-15)23(17,20-8-3)21-9-4/h10H,6-9,11-13H2,1-5H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene?
4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene has a molecular weight of 368.35 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-1-methylcyclohexene is sourced from PubChem (CID 11100686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).