5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol

C13H24ClO4P — CID 102578556

IUPAC5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol
SMILESCCCCC(Cl)C=C=C(CO)P(=O)(OCC)OCC
InChIInChI=1S/C13H24ClO4P/c1-4-7-8-12(14)9-10-13(11-15)19(16,17-5-2)18-6-3/h9,12,15H,4-8,11H2,1-3H3
InChIKeyQVWNHKGSAIWRAN-UHFFFAOYSA-N
MW310.76 g/mol
LogP4.08
Rot. Bonds10

About 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol

5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol (PubChem CID 102578556) has the molecular formula C13H24ClO4P and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol.

Molecular Properties

Compound Name5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol
PubChem CID102578556
Molecular FormulaC13H24ClO4P
Molecular Weight310.76 g/mol
Exact Mass310.11
IUPAC Name5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol
SMILESCCCCC(Cl)C=C=C(CO)P(=O)(OCC)OCC
InChIInChI=1S/C13H24ClO4P/c1-4-7-8-12(14)9-10-13(11-15)19(16,17-5-2)18-6-3/h9,12,15H,4-8,11H2,1-3H3
InChIKeyQVWNHKGSAIWRAN-UHFFFAOYSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethoxyphosphoryl)-5-chlorohexa-2,3-dien-1ol
CID 102578554
(E)-6-chloro-2-diethoxyphosphorylhex-1-en-1-ol
CID 177592498
(Z)-5-chloro-2-diethoxyphosphorylpent-1-en-1-ol
CID 10539040
(Z)-6-chloro-2-diethoxyphosphorylhex-1-en-1-ol
CID 10849691
5-Chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol
CID 102578555
(E)-5-chloro-2-diethoxyphosphorylpent-1-en-1-ol
CID 177497627

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol?
The IUPAC name of 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol (CID 102578556) is 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol.
What is the SMILES notation for 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol?
The canonical SMILES for 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol is CCCCC(Cl)C=C=C(CO)P(=O)(OCC)OCC.
What is the InChIKey of 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol?
The InChIKey is QVWNHKGSAIWRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClO4P/c1-4-7-8-12(14)9-10-13(11-15)19(16,17-5-2)18-6-3/h9,12,15H,4-8,11H2,1-3H3.
What are the key properties of 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol?
5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol has a molecular weight of 310.76 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-diethoxyphosphorylnona-2,3-dien-1-ol is sourced from PubChem (CID 102578556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).