1-dimethoxyphosphoryl-3-ethylhexan-2-one

C10H21O4P — CID 21328894

IUPAC1-dimethoxyphosphoryl-3-ethylhexan-2-one
SMILESCCCC(CC)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C10H21O4P/c1-5-7-9(6-2)10(11)8-15(12,13-3)14-4/h9H,5-8H2,1-4H3
InChIKeyWINTTWMWJAALKP-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.87
Rot. Bonds8

About 1-dimethoxyphosphoryl-3-ethylhexan-2-one

1-dimethoxyphosphoryl-3-ethylhexan-2-one (PubChem CID 21328894) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-ethylhexan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-ethylhexan-2-one
PubChem CID21328894
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name1-dimethoxyphosphoryl-3-ethylhexan-2-one
SMILESCCCC(CC)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C10H21O4P/c1-5-7-9(6-2)10(11)8-15(12,13-3)14-4/h9H,5-8H2,1-4H3
InChIKeyWINTTWMWJAALKP-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.87
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-dimethoxyphosphoryl-3-fluorononan-2-one
CID 15003083
1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
2-ethyl-N-methylpentanamide
CID 55287466
2-ethylpentaneperoxoic acid
CID 178072085
2-ethylpentanethioic S-acid
CID 18377889
2-ethyl-N-undecylpentanamide
CID 160695439
2-ethylpentanamide;hydrochloride
CID 121334657
ethane;2-ethylpentanamide
CID 178117178
2-ethyl-N-methylpentanamide;molecular hydrogen
CID 142188922
3-ethyl-1-(oxan-4-yl)hexan-2-one
CID 123425617

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-ethylhexan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-ethylhexan-2-one (CID 21328894) is 1-dimethoxyphosphoryl-3-ethylhexan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-ethylhexan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-ethylhexan-2-one is CCCC(CC)C(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3-ethylhexan-2-one?
The InChIKey is WINTTWMWJAALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4P/c1-5-7-9(6-2)10(11)8-15(12,13-3)14-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3-ethylhexan-2-one?
1-dimethoxyphosphoryl-3-ethylhexan-2-one has a molecular weight of 236.25 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-ethylhexan-2-one is sourced from PubChem (CID 21328894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).