2-methylpropanoic acid;propyl hydrogen carbonate

C8H16O5 — CID 174790035

IUPAC2-methylpropanoic acid;propyl hydrogen carbonate
SMILESCC(C)C(=O)O.CCCOC(=O)O
InChIInChI=1S/C4H8O3.C4H8O2/c1-2-3-7-4(5)6;1-3(2)4(5)6/h2-3H2,1H3,(H,5,6);3H,1-2H3,(H,5,6)
InChIKeyLCJKLSMNENYPOO-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.82
Rot. Bonds3

About 2-methylpropanoic acid;propyl hydrogen carbonate

2-methylpropanoic acid;propyl hydrogen carbonate (PubChem CID 174790035) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-methylpropanoic acid;propyl hydrogen carbonate.

Molecular Properties

Compound Name2-methylpropanoic acid;propyl hydrogen carbonate
PubChem CID174790035
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name2-methylpropanoic acid;propyl hydrogen carbonate
SMILESCC(C)C(=O)O.CCCOC(=O)O
InChIInChI=1S/C4H8O3.C4H8O2/c1-2-3-7-4(5)6;1-3(2)4(5)6/h2-3H2,1H3,(H,5,6);3H,1-2H3,(H,5,6)
InChIKeyLCJKLSMNENYPOO-UHFFFAOYSA-N
XLogP1.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

pentafluoro-λ5-phosphane;propyl hydrogen carbonate
CID 160745918
2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
CID 87109601
2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
CID 159910135
propyl (2S)-2-chloropropanoate
CID 40565872
2-methylpropanoic acid;ruthenium
CID 88674751
butyl hydrogen carbonate
CID 157271096
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
azane;nonyl hydrogen carbonate
CID 175306231
2-methylpropanoic acid
CID 173073412
4-amino-2-methyl-5-oxo-5-propoxypentanoic acid
CID 154095903
methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
CID 160908487
calcium;butyl hydrogen carbonate;hydride
CID 173385932

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;propyl hydrogen carbonate?
The IUPAC name of 2-methylpropanoic acid;propyl hydrogen carbonate (CID 174790035) is 2-methylpropanoic acid;propyl hydrogen carbonate.
What is the SMILES notation for 2-methylpropanoic acid;propyl hydrogen carbonate?
The canonical SMILES for 2-methylpropanoic acid;propyl hydrogen carbonate is CC(C)C(=O)O.CCCOC(=O)O.
What is the InChIKey of 2-methylpropanoic acid;propyl hydrogen carbonate?
The InChIKey is LCJKLSMNENYPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C4H8O2/c1-2-3-7-4(5)6;1-3(2)4(5)6/h2-3H2,1H3,(H,5,6);3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanoic acid;propyl hydrogen carbonate?
2-methylpropanoic acid;propyl hydrogen carbonate has a molecular weight of 192.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;propyl hydrogen carbonate is sourced from PubChem (CID 174790035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).