2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one

C11H19O4P — CID 13431507

IUPAC2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one
SMILESCCOP(=O)(OCC)C1=CCC(C)(C)C1=O
InChIInChI=1S/C11H19O4P/c1-5-14-16(13,15-6-2)9-7-8-11(3,4)10(9)12/h7H,5-6,8H2,1-4H3
InChIKeyXUKOQPNUPKNWAV-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.14
Rot. Bonds5

About 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one

2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one (PubChem CID 13431507) has the molecular formula C11H19O4P and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one
PubChem CID13431507
Molecular FormulaC11H19O4P
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Name2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one
SMILESCCOP(=O)(OCC)C1=CCC(C)(C)C1=O
InChIInChI=1S/C11H19O4P/c1-5-14-16(13,15-6-2)9-7-8-11(3,4)10(9)12/h7H,5-6,8H2,1-4H3
InChIKeyXUKOQPNUPKNWAV-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-diethoxyphosphorylspiro[3.4]oct-6-en-8-one
CID 15348719
CID 11461408
CID 11461408
1-diethoxyphosphoryl-5-methylcyclopentene
CID 11160270
1-diethoxyphosphorylcyclopenta-1,3-diene
CID 89073470
3-diethoxyphosphoryl-4-iodo-5,5-dimethyl-2H-furan
CID 15162431
2-(4-diethoxyphosphorylphenyl)-1,3-dioxolane
CID 2773704
1-diethoxyphosphoryl-4-methylcyclohexene
CID 12856524
(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 132518276
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
(2R)-2-diethoxyphosphoryl-2,5-dimethyl-3,4-dihydropyrrole
CID 11424790
5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 102025776
tris(4-diethoxyphosphorylphenyl)phosphane
CID 10675951

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one?
The IUPAC name of 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one (CID 13431507) is 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one is CCOP(=O)(OCC)C1=CCC(C)(C)C1=O.
What is the InChIKey of 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one?
The InChIKey is XUKOQPNUPKNWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O4P/c1-5-14-16(13,15-6-2)9-7-8-11(3,4)10(9)12/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one?
2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one has a molecular weight of 246.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 13431507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).