propan-2-yl hydrogen carbonate

C4H8O3 — CID 12953231

IUPACpropan-2-yl hydrogen carbonate
SMILESCC(C)OC(=O)O
InChIInChI=1S/C4H8O3/c1-3(2)7-4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyAHIHJODVQGBOND-UHFFFAOYSA-N
MW104.11 g/mol
LogP1.09
Rot. Bonds1

About propan-2-yl hydrogen carbonate

propan-2-yl hydrogen carbonate (PubChem CID 12953231) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is propan-2-yl hydrogen carbonate.

Molecular Properties

Compound Namepropan-2-yl hydrogen carbonate
PubChem CID12953231
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Namepropan-2-yl hydrogen carbonate
SMILESCC(C)OC(=O)O
InChIInChI=1S/C4H8O3/c1-3(2)7-4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyAHIHJODVQGBOND-UHFFFAOYSA-N
XLogP1.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze propan-2-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diisopropyl carbonate
CID 536818
Methyl isopropyl carbonate
CID 7021530
Carbonic acid, propyl ester
CID 37714
2-Methylpropyl hydrogen carbonate
CID 17827025
Isopropoxymethanol
CID 91833
Diisopropyl peroxycarbonate
CID 10219584
Propan-2-yl propyl carbonate
CID 275736
Butan-2-yl methyl carbonate
CID 15688891
Carbonic acid, ethyl 1-methylpropyl ester
CID 13297817
Ethyl propan-2-yl carbonate
CID 17768163
1-Carboxyoxypropan-2-yl hydrogen carbonate
CID 18183689
Butyl hydrogen carbonate
CID 18678376

Frequently Asked Questions

What is the IUPAC name of propan-2-yl hydrogen carbonate?
The IUPAC name of propan-2-yl hydrogen carbonate (CID 12953231) is propan-2-yl hydrogen carbonate.
What is the SMILES notation for propan-2-yl hydrogen carbonate?
The canonical SMILES for propan-2-yl hydrogen carbonate is CC(C)OC(=O)O.
What is the InChIKey of propan-2-yl hydrogen carbonate?
The InChIKey is AHIHJODVQGBOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3(2)7-4(5)6/h3H,1-2H3,(H,5,6).
What are the key properties of propan-2-yl hydrogen carbonate?
propan-2-yl hydrogen carbonate has a molecular weight of 104.11 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl hydrogen carbonate is sourced from PubChem (CID 12953231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).