(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene

C17H36O6P2 — CID 134930270

IUPAC(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene
SMILESCCCCC/C=C(\C)C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C17H36O6P2/c1-7-12-13-14-15-16(6)17(24(18,20-8-2)21-9-3)25(19,22-10-4)23-11-5/h15,17H,7-14H2,1-6H3/b16-15+
InChIKeyFZPYPAZCCKFKNF-FOCLMDBBSA-N
MW398.42 g/mol
LogP6.37
Rot. Bonds15

About (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene

(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene (PubChem CID 134930270) has the molecular formula C17H36O6P2 and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene.

Molecular Properties

Compound Name(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene
PubChem CID134930270
Molecular FormulaC17H36O6P2
Molecular Weight398.42 g/mol
Exact Mass398.20
IUPAC Name(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene
SMILESCCCCC/C=C(\C)C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C17H36O6P2/c1-7-12-13-14-15-16(6)17(24(18,20-8-2)21-9-3)25(19,22-10-4)23-11-5/h15,17H,7-14H2,1-6H3/b16-15+
InChIKeyFZPYPAZCCKFKNF-FOCLMDBBSA-N
XLogP6.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 56.37
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

Geranylgeranyl pyrophosphate
CID 447277
All-trans-nonaprenyl diphosphate
CID 5280650
2-cis,6-trans,10-trans-Geranylgeranyl diphosphate
CID 5281909
All-trans-hexaprenyl diphosphate
CID 5280413
Octaprenyl diphosphate
CID 5280651
2-Trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)
CID 5497105
All-trans-decaprenyl diphosphate
CID 5462210
Undecaprenyl diphosphate
CID 5280604
di-trans,poly-cis-Undecaprenyl diphosphate
CID 5280700
all-trans-Heptaprenyl diphosphate
CID 5280658
2-Trans,6-cis,10-trans-geranylgeranyl diphosphate
CID 9868371
Decaprenyl diphosphate
CID 45479374

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene?
The IUPAC name of (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene (CID 134930270) is (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene.
What is the SMILES notation for (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene?
The canonical SMILES for (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene is CCCCC/C=C(\C)C(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene?
The InChIKey is FZPYPAZCCKFKNF-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H36O6P2/c1-7-12-13-14-15-16(6)17(24(18,20-8-2)21-9-3)25(19,22-10-4)23-11-5/h15,17H,7-14H2,1-6H3/b16-15+.
What are the key properties of (E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene?
(E)-1,1-bis(diethoxyphosphoryl)-2-methyloct-2-ene has a molecular weight of 398.42 g/mol, XLogP of 6.37, 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-methyloct-2-ene is sourced from PubChem (CID 134930270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).