2-dimethoxyphosphorylheptan-3-one

C9H19O4P — CID 57262784

IUPAC2-dimethoxyphosphorylheptan-3-one
SMILESCCCCC(=O)C(C)P(=O)(OC)OC
InChIInChI=1S/C9H19O4P/c1-5-6-7-9(10)8(2)14(11,12-3)13-4/h8H,5-7H2,1-4H3
InChIKeyXURLWMJQWOXROC-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.62
Rot. Bonds7

About 2-dimethoxyphosphorylheptan-3-one

2-dimethoxyphosphorylheptan-3-one (PubChem CID 57262784) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-dimethoxyphosphorylheptan-3-one.

Molecular Properties

Compound Name2-dimethoxyphosphorylheptan-3-one
PubChem CID57262784
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name2-dimethoxyphosphorylheptan-3-one
SMILESCCCCC(=O)C(C)P(=O)(OC)OC
InChIInChI=1S/C9H19O4P/c1-5-6-7-9(10)8(2)14(11,12-3)13-4/h8H,5-7H2,1-4H3
InChIKeyXURLWMJQWOXROC-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

1-bromo-1-dimethoxyphosphorylhexan-2-one
CID 22399760
1-bromo-1-dimethoxyphosphoryloctan-2-one
CID 54443054
1,1-diiodohexan-2-one
CID 12616826
2-methylheptan-3-one;hydrate
CID 176897102
methyl 2-dimethoxyphosphorylpropanoate
CID 11019771
methyl (2S)-2-dimethoxyphosphorylpropanoate
CID 124577703
(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one
CID 57256968
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1-bromo-1-dimethoxyphosphorylhexan-2-ol
CID 22399764
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
2-(1-methoxyethyl)-3-oxoheptanoyl chloride
CID 88748252
1-methoxy-3-methyltridecan-4-one
CID 115807260

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphorylheptan-3-one?
The IUPAC name of 2-dimethoxyphosphorylheptan-3-one (CID 57262784) is 2-dimethoxyphosphorylheptan-3-one.
What is the SMILES notation for 2-dimethoxyphosphorylheptan-3-one?
The canonical SMILES for 2-dimethoxyphosphorylheptan-3-one is CCCCC(=O)C(C)P(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphorylheptan-3-one?
The InChIKey is XURLWMJQWOXROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-5-6-7-9(10)8(2)14(11,12-3)13-4/h8H,5-7H2,1-4H3.
What are the key properties of 2-dimethoxyphosphorylheptan-3-one?
2-dimethoxyphosphorylheptan-3-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 2-dimethoxyphosphorylheptan-3-one is sourced from PubChem (CID 57262784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).