propan-2-yl phosphate

C3H7O4P-2 — CID 12691406

IUPACpropan-2-yl phosphate
SMILESCC(C)OP(=O)([O-])[O-]
InChIInChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/p-2
InChIKeyQPPQHRDVPBTVEV-UHFFFAOYSA-L
MW138.06 g/mol
LogP-0.76
Rot. Bonds2

About propan-2-yl phosphate

propan-2-yl phosphate (PubChem CID 12691406) has the molecular formula C3H7O4P-2 and a molecular weight of 138.06 g/mol. Its IUPAC name is propan-2-yl phosphate.

Molecular Properties

Compound Namepropan-2-yl phosphate
PubChem CID12691406
Molecular FormulaC3H7O4P-2
Molecular Weight138.06 g/mol
Exact Mass138.01
IUPAC Namepropan-2-yl phosphate
SMILESCC(C)OP(=O)([O-])[O-]
InChIInChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/p-2
InChIKeyQPPQHRDVPBTVEV-UHFFFAOYSA-L
XLogP-0.76
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Monoisopropyl phosphate
CID 15391
Diisopropyl phosphate
CID 74162
O,O-Diisopropyl phosphonate
CID 6327350
Ethyl phosphate(2-)
CID 12691392
Diethyl propan-2-yl phosphate
CID 13642774
Butan-2-yl dihydrogen phosphate
CID 237877
Phosphoric acid, methyl bis(1-methylethyl) ester
CID 3015341
Monoisopropyl ester phosphonic acid group
CID 6383950
Isopropyl methyl phosphonate
CID 6453137
Diisopropylflurophosphate
CID 21226244
Diisopropyl phosphate(1-)
CID 21884945
Potassium dipropan-2-yl phosphate
CID 23688140

Frequently Asked Questions

What is the IUPAC name of propan-2-yl phosphate?
The IUPAC name of propan-2-yl phosphate (CID 12691406) is propan-2-yl phosphate.
What is the SMILES notation for propan-2-yl phosphate?
The canonical SMILES for propan-2-yl phosphate is CC(C)OP(=O)([O-])[O-].
What is the InChIKey of propan-2-yl phosphate?
The InChIKey is QPPQHRDVPBTVEV-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/p-2.
What are the key properties of propan-2-yl phosphate?
propan-2-yl phosphate has a molecular weight of 138.06 g/mol, XLogP of -0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl phosphate is sourced from PubChem (CID 12691406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).