3-diethoxyphosphorylpentan-2-one

C9H19O4P — CID 10900195

IUPAC3-diethoxyphosphorylpentan-2-one
SMILESCCOP(=O)(OCC)C(CC)C(C)=O
InChIInChI=1S/C9H19O4P/c1-5-9(8(4)10)14(11,12-6-2)13-7-3/h9H,5-7H2,1-4H3
InChIKeyYHJUGCQFMQJYTL-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.62
Rot. Bonds7

About 3-diethoxyphosphorylpentan-2-one

3-diethoxyphosphorylpentan-2-one (PubChem CID 10900195) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-diethoxyphosphorylpentan-2-one.

Molecular Properties

Compound Name3-diethoxyphosphorylpentan-2-one
PubChem CID10900195
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name3-diethoxyphosphorylpentan-2-one
SMILESCCOP(=O)(OCC)C(CC)C(C)=O
InChIInChI=1S/C9H19O4P/c1-5-9(8(4)10)14(11,12-6-2)13-7-3/h9H,5-7H2,1-4H3
InChIKeyYHJUGCQFMQJYTL-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.62
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

Dimethyl (2-oxoheptyl)phosphonate
CID 580181
Diethyl 2-oxoheptyl phosphonate
CID 10857882
Phosphonic acid, (3-methyl-2-oxobutyl)-, diethyl ester
CID 11831018
Diethyl (2-oxocyclohexyl)phosphonate
CID 11075336
Dimethyl P-(1,1-dimethyl-3-oxobutyl)phosphonate
CID 122179
Diethyl (3-oxobutyl)phosphonate
CID 14033
Diethyl (2-oxobutyl)phosphonate
CID 4662402
Diethyl (2-oxocyclopentyl)phosphonate
CID 10466036
Phosphonic acid, (1-methyl-2-oxopropyl)-, diethyl ester
CID 10878355
Phosphonic acid, (2-oxopentyl)-, dimethyl ester
CID 11629756
Diethyl (2-methyl-3-oxobutan-2-yl)phosphonate
CID 14267358
1-Cyclopropyl-2-diethoxyphosphoryl-ethanone
CID 380811

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpentan-2-one?
The IUPAC name of 3-diethoxyphosphorylpentan-2-one (CID 10900195) is 3-diethoxyphosphorylpentan-2-one.
What is the SMILES notation for 3-diethoxyphosphorylpentan-2-one?
The canonical SMILES for 3-diethoxyphosphorylpentan-2-one is CCOP(=O)(OCC)C(CC)C(C)=O.
What is the InChIKey of 3-diethoxyphosphorylpentan-2-one?
The InChIKey is YHJUGCQFMQJYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-5-9(8(4)10)14(11,12-6-2)13-7-3/h9H,5-7H2,1-4H3.
What are the key properties of 3-diethoxyphosphorylpentan-2-one?
3-diethoxyphosphorylpentan-2-one has a molecular weight of 222.22 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpentan-2-one is sourced from PubChem (CID 10900195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).