1-dimethoxyphosphorylheptan-2-one

C9H19O4P — CID 580181

IUPAC1-dimethoxyphosphorylheptan-2-one
SMILESCCCCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
InChIKeyLQZCYXCHWNQBKX-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.62
Rot. Bonds8

About 1-dimethoxyphosphorylheptan-2-one

1-dimethoxyphosphorylheptan-2-one (PubChem CID 580181) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 1-dimethoxyphosphorylheptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylheptan-2-one
PubChem CID580181
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name1-dimethoxyphosphorylheptan-2-one
SMILESCCCCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
InChIKeyLQZCYXCHWNQBKX-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylheptan-2-one?
The IUPAC name of 1-dimethoxyphosphorylheptan-2-one (CID 580181) is 1-dimethoxyphosphorylheptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphorylheptan-2-one?
The canonical SMILES for 1-dimethoxyphosphorylheptan-2-one is CCCCCC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylheptan-2-one?
The InChIKey is LQZCYXCHWNQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylheptan-2-one?
1-dimethoxyphosphorylheptan-2-one has a molecular weight of 222.22 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylheptan-2-one is sourced from PubChem (CID 580181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).