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

C20H40O6P2 — CID 134937514

IUPAC1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene
SMILESCCCCCC1=C(C(P(=O)(OCC)OCC)P(=O)(OCC)OCC)CCCC1
InChIInChI=1S/C20H40O6P2/c1-6-11-12-15-18-16-13-14-17-19(18)20(27(21,23-7-2)24-8-3)28(22,25-9-4)26-10-5/h20H,6-17H2,1-5H3
InChIKeyYOGGYFWFTAJLRL-UHFFFAOYSA-N
MW438.48 g/mol
LogP7.30
Rot. Bonds15

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

1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene (PubChem CID 134937514) has the molecular formula C20H40O6P2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene.

Molecular Properties

Compound Name1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene
PubChem CID134937514
Molecular FormulaC20H40O6P2
Molecular Weight438.48 g/mol
Exact Mass438.23
IUPAC Name1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene
SMILESCCCCCC1=C(C(P(=O)(OCC)OCC)P(=O)(OCC)OCC)CCCC1
InChIInChI=1S/C20H40O6P2/c1-6-11-12-15-18-16-13-14-17-19(18)20(27(21,23-7-2)24-8-3)28(22,25-9-4)26-10-5/h20H,6-17H2,1-5H3
InChIKeyYOGGYFWFTAJLRL-UHFFFAOYSA-N
XLogP7.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[Bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
CID 134929435
(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

Frequently Asked Questions

What is the IUPAC name of 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene?
The IUPAC name of 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene (CID 134937514) is 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene.
What is the SMILES notation for 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene?
The canonical SMILES for 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene is CCCCCC1=C(C(P(=O)(OCC)OCC)P(=O)(OCC)OCC)CCCC1.
What is the InChIKey of 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene?
The InChIKey is YOGGYFWFTAJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O6P2/c1-6-11-12-15-18-16-13-14-17-19(18)20(27(21,23-7-2)24-8-3)28(22,25-9-4)26-10-5/h20H,6-17H2,1-5H3.
What are the key properties of 1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene?
1-[bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene has a molecular weight of 438.48 g/mol, XLogP of 7.30, 15 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-pentylcyclohexene is sourced from PubChem (CID 134937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).