(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one

C12H23O4P — CID 134920632

IUPAC(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one
SMILESC=CC[C@@H](C(=O)P(=O)(OCC)OCC)C(C)C
InChIInChI=1S/C12H23O4P/c1-6-9-11(10(4)5)12(13)17(14,15-7-2)16-8-3/h6,10-11H,1,7-9H2,2-5H3/t11-/m1/s1
InChIKeyHWACBEGJNYOHBD-LLVKDONJSA-N
MW262.29 g/mol
LogP3.63
Rot. Bonds9

About (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one

(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one (PubChem CID 134920632) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one
PubChem CID134920632
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one
SMILESC=CC[C@@H](C(=O)P(=O)(OCC)OCC)C(C)C
InChIInChI=1S/C12H23O4P/c1-6-9-11(10(4)5)12(13)17(14,15-7-2)16-8-3/h6,10-11H,1,7-9H2,2-5H3/t11-/m1/s1
InChIKeyHWACBEGJNYOHBD-LLVKDONJSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.63
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 (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one?
The IUPAC name of (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one (CID 134920632) is (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one.
What is the SMILES notation for (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one?
The canonical SMILES for (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one is C=CC[C@@H](C(=O)P(=O)(OCC)OCC)C(C)C.
What is the InChIKey of (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one?
The InChIKey is HWACBEGJNYOHBD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23O4P/c1-6-9-11(10(4)5)12(13)17(14,15-7-2)16-8-3/h6,10-11H,1,7-9H2,2-5H3/t11-/m1/s1.
What are the key properties of (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one?
(2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one has a molecular weight of 262.29 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-diethoxyphosphoryl-2-propan-2-ylpent-4-en-1-one is sourced from PubChem (CID 134920632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).