(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one

C11H21O4P — CID 134988898

IUPAC(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one
SMILESC=C[C@H](C)[C@H](C)C(=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H21O4P/c1-6-9(4)10(5)11(12)16(13,14-7-2)15-8-3/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m0/s1
InChIKeyVSBAXPZVBMOYKV-UWVGGRQHSA-N
MW248.26 g/mol
LogP3.24
Rot. Bonds8

About (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one

(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one (PubChem CID 134988898) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one
PubChem CID134988898
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one
SMILESC=C[C@H](C)[C@H](C)C(=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H21O4P/c1-6-9(4)10(5)11(12)16(13,14-7-2)15-8-3/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m0/s1
InChIKeyVSBAXPZVBMOYKV-UWVGGRQHSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one?
The IUPAC name of (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one (CID 134988898) is (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one.
What is the SMILES notation for (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one?
The canonical SMILES for (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one is C=C[C@H](C)[C@H](C)C(=O)P(=O)(OCC)OCC.
What is the InChIKey of (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one?
The InChIKey is VSBAXPZVBMOYKV-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H21O4P/c1-6-9(4)10(5)11(12)16(13,14-7-2)15-8-3/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one?
(2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one has a molecular weight of 248.26 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-diethoxyphosphoryl-2,3-dimethylpent-4-en-1-one is sourced from PubChem (CID 134988898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).