Diisopropyl Methylphosphonate

C7H17O3P — CID 3073

IUPAC2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(C)OC(C)C
InChIInChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
InChIKeyWOAFDHWYKSOANX-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.60
Rot. Bonds4

About Diisopropyl Methylphosphonate

Diisopropyl Methylphosphonate (PubChem CID 3073) has the molecular formula C7H17O3P and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-[methyl(propan-2-yloxy)phosphoryl]oxypropane.

Molecular Properties

Compound NameDiisopropyl Methylphosphonate
PubChem CID3073
Molecular FormulaC7H17O3P
Molecular Weight180.18 g/mol
Exact Mass180.09
IUPAC Name2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(C)OC(C)C
InChIInChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
InChIKeyWOAFDHWYKSOANX-UHFFFAOYSA-N
XLogP0.60
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity140

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Diisopropyl Methylphosphonate?
The IUPAC name of Diisopropyl Methylphosphonate (CID 3073) is 2-[methyl(propan-2-yloxy)phosphoryl]oxypropane.
What is the SMILES notation for Diisopropyl Methylphosphonate?
The canonical SMILES for Diisopropyl Methylphosphonate is CC(C)OP(=O)(C)OC(C)C.
What is the InChIKey of Diisopropyl Methylphosphonate?
The InChIKey is WOAFDHWYKSOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3.
What are the key properties of Diisopropyl Methylphosphonate?
Diisopropyl Methylphosphonate has a molecular weight of 180.18 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Diisopropyl Methylphosphonate is sourced from PubChem (CID 3073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).