propyl phosphate

C3H7O4P-2 — CID 12691394

IUPACpropyl phosphate
SMILESCCCOP(=O)([O-])[O-]
InChIInChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-2
InChIKeyMHZDONKZSXBOGL-UHFFFAOYSA-L
MW138.06 g/mol
LogP-0.76
Rot. Bonds3

About propyl phosphate

propyl phosphate (PubChem CID 12691394) has the molecular formula C3H7O4P-2 and a molecular weight of 138.06 g/mol. Its IUPAC name is propyl phosphate.

Molecular Properties

Compound Namepropyl phosphate
PubChem CID12691394
Molecular FormulaC3H7O4P-2
Molecular Weight138.06 g/mol
Exact Mass138.01
IUPAC Namepropyl phosphate
SMILESCCCOP(=O)([O-])[O-]
InChIInChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-2
InChIKeyMHZDONKZSXBOGL-UHFFFAOYSA-L
XLogP-0.76
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.06
LogP ≤ 5-0.76
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

Triethyl Phosphate
CID 6535
Phosphoric acid, monopropyl ester
CID 74188
Monoethyl phosphate
CID 74190
Ethyl phosphate(2-)
CID 12691392
Dipropyl phosphate
CID 74544
Diethyl phosphoric acid
CID 5166299
Fosetyl
CID 6328134
Phosphoric acid, diethyl propyl ester
CID 69943
Ethyl dimethyl phosphate
CID 82641
Diethyl methyl phosphate
CID 120420
Phosphonic acid, dipropyl ester
CID 6327351
Propyl trihydrogen diphosphate
CID 448670

Frequently Asked Questions

What is the IUPAC name of propyl phosphate?
The IUPAC name of propyl phosphate (CID 12691394) is propyl phosphate.
What is the SMILES notation for propyl phosphate?
The canonical SMILES for propyl phosphate is CCCOP(=O)([O-])[O-].
What is the InChIKey of propyl phosphate?
The InChIKey is MHZDONKZSXBOGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-2.
What are the key properties of propyl phosphate?
propyl phosphate has a molecular weight of 138.06 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl phosphate is sourced from PubChem (CID 12691394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).