Diethyl (1-chloro-2-oxopentyl)phosphonate

C9H18ClO4P — CID 12393890

IUPAC1-chloro-1-diethoxyphosphorylpentan-2-one
SMILESCCCC(=O)C(P(=O)(OCC)OCC)Cl
InChIInChI=1S/C9H18ClO4P/c1-4-7-8(11)9(10)15(12,13-5-2)14-6-3/h9H,4-7H2,1-3H3
InChIKeyJUJVETVWPHPGOK-UHFFFAOYSA-N
MW256.66 g/mol
LogP1.50
Rot. Bonds8

About Diethyl (1-chloro-2-oxopentyl)phosphonate

Diethyl (1-chloro-2-oxopentyl)phosphonate (PubChem CID 12393890) has the molecular formula C9H18ClO4P and a molecular weight of 256.66 g/mol. Its IUPAC name is 1-chloro-1-diethoxyphosphorylpentan-2-one.

Molecular Properties

Compound NameDiethyl (1-chloro-2-oxopentyl)phosphonate
PubChem CID12393890
Molecular FormulaC9H18ClO4P
Molecular Weight256.66 g/mol
Exact Mass256.06
IUPAC Name1-chloro-1-diethoxyphosphorylpentan-2-one
SMILESCCCC(=O)C(P(=O)(OCC)OCC)Cl
InChIInChI=1S/C9H18ClO4P/c1-4-7-8(11)9(10)15(12,13-5-2)14-6-3/h9H,4-7H2,1-3H3
InChIKeyJUJVETVWPHPGOK-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity234

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 51.50
H-Bond Donors ≤ 50
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

Diethyl (3-chloro-2-oxopropyl)phosphonate
CID 2773691
1-Chloro-1-diethoxyphosphorylpropan-2-one
CID 11368182
1-Chloro-1-diethoxyphosphoryl-3-methylbutan-2-one
CID 12393891
1-Chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
3-Chloro-3-diethoxyphosphorylbutan-2-one
CID 86044096
Dimethyl (3-chloro-2-oxoheptyl)phosphonate
CID 20440743
Dimethyl 6-chloro-2-oxohexylphosphonate
CID 44220860
Dimethyl (1-chloro-2-oxoheptyl)phosphonate
CID 53957413
1-Chloro-1-di(propan-2-yloxy)phosphorylheptan-2-one
CID 54116462
5-Chloro-2-diethoxyphosphorylpentanal
CID 10825006
1-Chloro-3-dibutoxyphosphorylpropan-2-one
CID 11254630
4-Chloro-1-diethoxyphosphorylbutan-1-one
CID 11507005

Frequently Asked Questions

What is the IUPAC name of Diethyl (1-chloro-2-oxopentyl)phosphonate?
The IUPAC name of Diethyl (1-chloro-2-oxopentyl)phosphonate (CID 12393890) is 1-chloro-1-diethoxyphosphorylpentan-2-one.
What is the SMILES notation for Diethyl (1-chloro-2-oxopentyl)phosphonate?
The canonical SMILES for Diethyl (1-chloro-2-oxopentyl)phosphonate is CCCC(=O)C(P(=O)(OCC)OCC)Cl.
What is the InChIKey of Diethyl (1-chloro-2-oxopentyl)phosphonate?
The InChIKey is JUJVETVWPHPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClO4P/c1-4-7-8(11)9(10)15(12,13-5-2)14-6-3/h9H,4-7H2,1-3H3.
What are the key properties of Diethyl (1-chloro-2-oxopentyl)phosphonate?
Diethyl (1-chloro-2-oxopentyl)phosphonate has a molecular weight of 256.66 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl (1-chloro-2-oxopentyl)phosphonate is sourced from PubChem (CID 12393890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).