1-chloro-4-diethoxyphosphorylocta-2,3-diene

C12H22ClO3P — CID 11403262

IUPAC1-chloro-4-diethoxyphosphorylocta-2,3-diene
SMILESCCCCC(=C=CCCl)P(=O)(OCC)OCC
InChIInChI=1S/C12H22ClO3P/c1-4-7-9-12(10-8-11-13)17(14,15-5-2)16-6-3/h8H,4-7,9,11H2,1-3H3
InChIKeyURRDOQHHGZZEBH-UHFFFAOYSA-N
MW280.73 g/mol
LogP4.72
Rot. Bonds9

About 1-chloro-4-diethoxyphosphorylocta-2,3-diene

1-chloro-4-diethoxyphosphorylocta-2,3-diene (PubChem CID 11403262) has the molecular formula C12H22ClO3P and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-chloro-4-diethoxyphosphorylocta-2,3-diene.

Molecular Properties

Compound Name1-chloro-4-diethoxyphosphorylocta-2,3-diene
PubChem CID11403262
Molecular FormulaC12H22ClO3P
Molecular Weight280.73 g/mol
Exact Mass280.10
IUPAC Name1-chloro-4-diethoxyphosphorylocta-2,3-diene
SMILESCCCCC(=C=CCCl)P(=O)(OCC)OCC
InChIInChI=1S/C12H22ClO3P/c1-4-7-9-12(10-8-11-13)17(14,15-5-2)16-6-3/h8H,4-7,9,11H2,1-3H3
InChIKeyURRDOQHHGZZEBH-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-chloro-1-diethoxyphosphoryloct-1-ene
CID 134933959
4-Chloro-2-diethoxyphosphorylbut-1-ene
CID 15751706
(Z)-1-chloro-1-diethoxyphosphoryloct-1-ene
CID 10850509
(E)-1-chloro-1-diethoxyphosphorylhept-1-ene
CID 10923566
(E)-3-chloro-1-diethoxyphosphorylbut-1-ene
CID 14111830
6-Diethoxyphosphoryldeca-4,5-diene
CID 25215346
1-Chloroocta-2,3-dien-4-yl(diethoxy)phosphane
CID 90982024
(Z)-1-chloro-1-diethoxyphosphorylhept-1-ene
CID 134992849
(Z)-5-chloro-1-diethoxyphosphorylpent-1-ene
CID 11345488
4-Chloro-4-diethoxyphosphorylbut-1-ene
CID 11447487
2-Chloropropoxy-oxo-pent-4-enylphosphanium
CID 88760224
2-Chloropropoxy-oxo-pent-4-en-2-ylphosphanium
CID 88760227

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-diethoxyphosphorylocta-2,3-diene?
The IUPAC name of 1-chloro-4-diethoxyphosphorylocta-2,3-diene (CID 11403262) is 1-chloro-4-diethoxyphosphorylocta-2,3-diene.
What is the SMILES notation for 1-chloro-4-diethoxyphosphorylocta-2,3-diene?
The canonical SMILES for 1-chloro-4-diethoxyphosphorylocta-2,3-diene is CCCCC(=C=CCCl)P(=O)(OCC)OCC.
What is the InChIKey of 1-chloro-4-diethoxyphosphorylocta-2,3-diene?
The InChIKey is URRDOQHHGZZEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO3P/c1-4-7-9-12(10-8-11-13)17(14,15-5-2)16-6-3/h8H,4-7,9,11H2,1-3H3.
What are the key properties of 1-chloro-4-diethoxyphosphorylocta-2,3-diene?
1-chloro-4-diethoxyphosphorylocta-2,3-diene has a molecular weight of 280.73 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-diethoxyphosphorylocta-2,3-diene is sourced from PubChem (CID 11403262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).