1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene

C16H32O6P2 — CID 134929435

IUPAC1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
SMILESCCOP(=O)(OCC)C(C1=C(C)CCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C16H32O6P2/c1-6-19-23(17,20-7-2)16(15-13-11-10-12-14(15)5)24(18,21-8-3)22-9-4/h16H,6-13H2,1-5H3
InChIKeyPZHLMZSJOPAZIA-UHFFFAOYSA-N
MW382.37 g/mol
LogP5.74
Rot. Bonds11

About 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene

1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene (PubChem CID 134929435) has the molecular formula C16H32O6P2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene.

Molecular Properties

Compound Name1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
PubChem CID134929435
Molecular FormulaC16H32O6P2
Molecular Weight382.37 g/mol
Exact Mass382.17
IUPAC Name1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
SMILESCCOP(=O)(OCC)C(C1=C(C)CCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C16H32O6P2/c1-6-19-23(17,20-7-2)16(15-13-11-10-12-14(15)5)24(18,21-8-3)22-9-4/h16H,6-13H2,1-5H3
InChIKeyPZHLMZSJOPAZIA-UHFFFAOYSA-N
XLogP5.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 55.74
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

4,4-Bis(diethoxyphosphoryl)-1,2-dimethylcyclohexene
CID 11143434
1-[Bis(diethoxyphosphoryl)methyl]cyclohexene
CID 85686325
Tetraisopropyl [cyclopent-1-ene-1,2-diyldi-(methylene)]bisphosphonate
CID 129753870
1-(Diethoxyphosphorylmethyl)-2-pentylcyclohexene
CID 134877807
1-(Diethoxyphosphorylmethyl)-2-methylcyclohexene
CID 134894958
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-2-ene
CID 134894993
(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
CID 134929354
(E)-1,1-bis(diethoxyphosphoryl)-3-methyloct-2-ene
CID 134930081
(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene
CID 134930270
(Z)-2-dibutoxyphosphoryl-3-methylundec-2-ene
CID 134934470
9-(1-Dibutoxyphosphorylethylidene)heptadecane
CID 134934471
1-[Bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene
CID 134937514

Frequently Asked Questions

What is the IUPAC name of 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene?
The IUPAC name of 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene (CID 134929435) is 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene.
What is the SMILES notation for 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene?
The canonical SMILES for 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene is CCOP(=O)(OCC)C(C1=C(C)CCCC1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene?
The InChIKey is PZHLMZSJOPAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6P2/c1-6-19-23(17,20-7-2)16(15-13-11-10-12-14(15)5)24(18,21-8-3)22-9-4/h16H,6-13H2,1-5H3.
What are the key properties of 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene?
1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene has a molecular weight of 382.37 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene is sourced from PubChem (CID 134929435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).