3-diethoxyphosphorylbutan-2-one

C8H17O4P — CID 10878355

IUPAC3-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(C)C(C)=O
InChIInChI=1S/C8H17O4P/c1-5-11-13(10,12-6-2)8(4)7(3)9/h8H,5-6H2,1-4H3
InChIKeyKMJCWEYBVMRBAX-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.23
Rot. Bonds6

About 3-diethoxyphosphorylbutan-2-one

3-diethoxyphosphorylbutan-2-one (PubChem CID 10878355) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is 3-diethoxyphosphorylbutan-2-one.

Molecular Properties

Compound Name3-diethoxyphosphorylbutan-2-one
PubChem CID10878355
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name3-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(C)C(C)=O
InChIInChI=1S/C8H17O4P/c1-5-11-13(10,12-6-2)8(4)7(3)9/h8H,5-6H2,1-4H3
InChIKeyKMJCWEYBVMRBAX-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.23
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

1-Diethoxyphosphorylpropan-2-one
CID 14028
Dimethyl (2-oxopropyl)phosphonate
CID 77872
Diethyl (3,3-dimethyl-2-oxobutyl)phosphonate
CID 69942
Phosphonic acid, (3-methyl-2-oxobutyl)-, diethyl ester
CID 11831018
Phosphonic acid, (2-oxobutyl)-, dimethyl ester
CID 10856066
Diethyl (3-oxobutyl)phosphonate
CID 14033
Dipropan-2-yl acetylphosphonate
CID 12495903
Diethyl (2-oxobutyl)phosphonate
CID 4662402
Diethyl (2-oxocyclopentyl)phosphonate
CID 10466036
1,3-Bis(dimethylphosphono)propan-2-one
CID 13512255
Diethyl (2-methyl-3-oxobutan-2-yl)phosphonate
CID 14267358
3-Diethoxyphosphoryl-3-fluorobutan-2-one
CID 12187449

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylbutan-2-one?
The IUPAC name of 3-diethoxyphosphorylbutan-2-one (CID 10878355) is 3-diethoxyphosphorylbutan-2-one.
What is the SMILES notation for 3-diethoxyphosphorylbutan-2-one?
The canonical SMILES for 3-diethoxyphosphorylbutan-2-one is CCOP(=O)(OCC)C(C)C(C)=O.
What is the InChIKey of 3-diethoxyphosphorylbutan-2-one?
The InChIKey is KMJCWEYBVMRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-5-11-13(10,12-6-2)8(4)7(3)9/h8H,5-6H2,1-4H3.
What are the key properties of 3-diethoxyphosphorylbutan-2-one?
3-diethoxyphosphorylbutan-2-one has a molecular weight of 208.19 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylbutan-2-one is sourced from PubChem (CID 10878355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).