methyl 2-oxoheptyl hydrogen phosphate

C8H17O5P — CID 88779636

IUPACmethyl 2-oxoheptyl hydrogen phosphate
SMILESCCCCCC(=O)COP(=O)(O)OC
InChIInChI=1S/C8H17O5P/c1-3-4-5-6-8(9)7-13-14(10,11)12-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyAVXULSMYZLWQOH-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.90
Rot. Bonds8

About methyl 2-oxoheptyl hydrogen phosphate

methyl 2-oxoheptyl hydrogen phosphate (PubChem CID 88779636) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is methyl 2-oxoheptyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 2-oxoheptyl hydrogen phosphate
PubChem CID88779636
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-oxoheptyl hydrogen phosphate
SMILESCCCCCC(=O)COP(=O)(O)OC
InChIInChI=1S/C8H17O5P/c1-3-4-5-6-8(9)7-13-14(10,11)12-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyAVXULSMYZLWQOH-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
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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Related Compounds

sodium;1-dimethylphosphoryloxyheptan-2-one;hydride
CID 173438171
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
1-methoxydecan-2-one
CID 10352423
azane;methyl octyl hydrogen phosphate
CID 175087561
1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
1-dimethoxyphosphoryloctan-3-one
CID 102517826
1-methoxynonan-4-one
CID 65091900
1-[methoxy(methyl)phosphoryl]oxypentan-2-one
CID 88842238
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexacosanoate
CID 138264912

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxoheptyl hydrogen phosphate?
The IUPAC name of methyl 2-oxoheptyl hydrogen phosphate (CID 88779636) is methyl 2-oxoheptyl hydrogen phosphate.
What is the SMILES notation for methyl 2-oxoheptyl hydrogen phosphate?
The canonical SMILES for methyl 2-oxoheptyl hydrogen phosphate is CCCCCC(=O)COP(=O)(O)OC.
What is the InChIKey of methyl 2-oxoheptyl hydrogen phosphate?
The InChIKey is AVXULSMYZLWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-3-4-5-6-8(9)7-13-14(10,11)12-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-oxoheptyl hydrogen phosphate?
methyl 2-oxoheptyl hydrogen phosphate has a molecular weight of 224.19 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxoheptyl hydrogen phosphate is sourced from PubChem (CID 88779636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).