(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene

C18H38O6P2 — CID 134929354

IUPAC(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
SMILESCCCCC/C(C)=C(\C)C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H38O6P2/c1-8-13-14-15-16(6)17(7)18(25(19,21-9-2)22-10-3)26(20,23-11-4)24-12-5/h18H,8-15H2,1-7H3/b17-16+
InChIKeyCNUSBVYALJZAHD-WUKNDPDISA-N
MW412.44 g/mol
LogP6.76
Rot. Bonds15

About (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene

(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene (PubChem CID 134929354) has the molecular formula C18H38O6P2 and a molecular weight of 412.44 g/mol. Its IUPAC name is (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene.

Molecular Properties

Compound Name(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
PubChem CID134929354
Molecular FormulaC18H38O6P2
Molecular Weight412.44 g/mol
Exact Mass412.21
IUPAC Name(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
SMILESCCCCC/C(C)=C(\C)C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H38O6P2/c1-8-13-14-15-16(6)17(7)18(25(19,21-9-2)22-10-3)26(20,23-11-4)24-12-5/h18H,8-15H2,1-7H3/b17-16+
InChIKeyCNUSBVYALJZAHD-WUKNDPDISA-N
XLogP6.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 56.76
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
1,1-Bis(diethylphosphono)(2e)1-hydroxy-3,7-di-methyl-2,6-octadiene
CID 129768807
1,1-Bis(diethylphosphono)-1-hydroxy-(2e,6e)-3,7,11-trimethyl-2,6,10-dodecatriene
CID 129768925
1-(Diethoxyphosphorylmethyl)-2-pentylcyclohexene
CID 134877807
1-(Diethoxyphosphorylmethyl)-2-methylcyclohexene
CID 134894958
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-2-ene
CID 134894993
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
9,9-Bis(diethoxyphosphoryl)-2,6-dimethylnon-2-ene
CID 134930337

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene?
The IUPAC name of (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene (CID 134929354) is (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene.
What is the SMILES notation for (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene?
The canonical SMILES for (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene is CCCCC/C(C)=C(\C)C(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene?
The InChIKey is CNUSBVYALJZAHD-WUKNDPDISA-N. The full InChI is InChI=1S/C18H38O6P2/c1-8-13-14-15-16(6)17(7)18(25(19,21-9-2)22-10-3)26(20,23-11-4)24-12-5/h18H,8-15H2,1-7H3/b17-16+.
What are the key properties of (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene?
(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene has a molecular weight of 412.44 g/mol, XLogP of 6.76, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene is sourced from PubChem (CID 134929354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).