(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one

C13H25O4P — CID 134920633

IUPAC(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one
SMILESC=C[C@H](C)[C@@H](C(=O)P(=O)(OCC)OCC)C(C)C
InChIInChI=1S/C13H25O4P/c1-7-11(6)12(10(4)5)13(14)18(15,16-8-2)17-9-3/h7,10-12H,1,8-9H2,2-6H3/t11-,12-/m0/s1
InChIKeyIZVYVYOBJNEGDM-RYUDHWBXSA-N
MW276.31 g/mol
LogP3.87
Rot. Bonds9

About (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one

(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one (PubChem CID 134920633) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one
PubChem CID134920633
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one
SMILESC=C[C@H](C)[C@@H](C(=O)P(=O)(OCC)OCC)C(C)C
InChIInChI=1S/C13H25O4P/c1-7-11(6)12(10(4)5)13(14)18(15,16-8-2)17-9-3/h7,10-12H,1,8-9H2,2-6H3/t11-,12-/m0/s1
InChIKeyIZVYVYOBJNEGDM-RYUDHWBXSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one?
The IUPAC name of (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one (CID 134920633) is (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one.
What is the SMILES notation for (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one?
The canonical SMILES for (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one is C=C[C@H](C)[C@@H](C(=O)P(=O)(OCC)OCC)C(C)C.
What is the InChIKey of (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one?
The InChIKey is IZVYVYOBJNEGDM-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H25O4P/c1-7-11(6)12(10(4)5)13(14)18(15,16-8-2)17-9-3/h7,10-12H,1,8-9H2,2-6H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one?
(2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one has a molecular weight of 276.31 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-diethoxyphosphoryl-3-methyl-2-propan-2-ylpent-4-en-1-one is sourced from PubChem (CID 134920633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).