(E)-1-diethoxyphosphoryl-3-methyloct-2-ene

C13H27O3P — CID 134894980

IUPAC(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
SMILESCCCCC/C(C)=C/CP(=O)(OCC)OCC
InChIInChI=1S/C13H27O3P/c1-5-8-9-10-13(4)11-12-17(14,15-6-2)16-7-3/h11H,5-10,12H2,1-4H3/b13-11+
InChIKeyZFTBBVYYMLNYAU-ACCUITESSA-N
MW262.33 g/mol
LogP4.78
Rot. Bonds10

About (E)-1-diethoxyphosphoryl-3-methyloct-2-ene

(E)-1-diethoxyphosphoryl-3-methyloct-2-ene (PubChem CID 134894980) has the molecular formula C13H27O3P and a molecular weight of 262.33 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-3-methyloct-2-ene.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
PubChem CID134894980
Molecular FormulaC13H27O3P
Molecular Weight262.33 g/mol
Exact Mass262.17
IUPAC Name(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
SMILESCCCCC/C(C)=C/CP(=O)(OCC)OCC
InChIInChI=1S/C13H27O3P/c1-5-8-9-10-13(4)11-12-17(14,15-6-2)16-7-3/h11H,5-10,12H2,1-4H3/b13-11+
InChIKeyZFTBBVYYMLNYAU-ACCUITESSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-1-diethoxyphosphoryl-2-methylhept-1-ene
CID 10753066
(Z)-1-diethoxyphosphoryl-3-fluorobut-2-ene
CID 15499028
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
4-methylheptadec-3-ene
CID 59169426
3,7,11-trimethylhexadeca-2,6,10-triene
CID 54031242
N-(2-diethoxyphosphorylethyl)heptanamide
CID 143289197
(E)-10-methylnonadec-9-ene
CID 5364653
6-methyldocos-6-ene
CID 629460
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
7-methylhenicos-7-ene
CID 173033031

Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-3-methyloct-2-ene?
The IUPAC name of (E)-1-diethoxyphosphoryl-3-methyloct-2-ene (CID 134894980) is (E)-1-diethoxyphosphoryl-3-methyloct-2-ene.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-3-methyloct-2-ene?
The canonical SMILES for (E)-1-diethoxyphosphoryl-3-methyloct-2-ene is CCCCC/C(C)=C/CP(=O)(OCC)OCC.
What is the InChIKey of (E)-1-diethoxyphosphoryl-3-methyloct-2-ene?
The InChIKey is ZFTBBVYYMLNYAU-ACCUITESSA-N. The full InChI is InChI=1S/C13H27O3P/c1-5-8-9-10-13(4)11-12-17(14,15-6-2)16-7-3/h11H,5-10,12H2,1-4H3/b13-11+.
What are the key properties of (E)-1-diethoxyphosphoryl-3-methyloct-2-ene?
(E)-1-diethoxyphosphoryl-3-methyloct-2-ene has a molecular weight of 262.33 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-3-methyloct-2-ene is sourced from PubChem (CID 134894980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).