(1-hydroxy-2-methylpropyl) hydrogen carbonate

C5H10O4 — CID 141230497

IUPAC(1-hydroxy-2-methylpropyl) hydrogen carbonate
SMILESCC(C)C(O)OC(=O)O
InChIInChI=1S/C5H10O4/c1-3(2)4(6)9-5(7)8/h3-4,6H,1-2H3,(H,7,8)
InChIKeyIDKUFGSQKXOTAD-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.66
Rot. Bonds2

About (1-hydroxy-2-methylpropyl) hydrogen carbonate

(1-hydroxy-2-methylpropyl) hydrogen carbonate (PubChem CID 141230497) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropyl) hydrogen carbonate.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropyl) hydrogen carbonate
PubChem CID141230497
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Name(1-hydroxy-2-methylpropyl) hydrogen carbonate
SMILESCC(C)C(O)OC(=O)O
InChIInChI=1S/C5H10O4/c1-3(2)4(6)9-5(7)8/h3-4,6H,1-2H3,(H,7,8)
InChIKeyIDKUFGSQKXOTAD-UHFFFAOYSA-N
XLogP0.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-hydroxy-2-methylpropyl) 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

(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
(1-hydroxy-2-methylpropyl) 2-chloroprop-2-enoate
CID 87235484
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
3-aminobutan-2-yl hydrogen carbonate
CID 172831647
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
1,2-dimethoxyethane;propan-2-yl hydrogen carbonate
CID 175458709
(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate
CID 57108616

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylpropyl) hydrogen carbonate?
The IUPAC name of (1-hydroxy-2-methylpropyl) hydrogen carbonate (CID 141230497) is (1-hydroxy-2-methylpropyl) hydrogen carbonate.
What is the SMILES notation for (1-hydroxy-2-methylpropyl) hydrogen carbonate?
The canonical SMILES for (1-hydroxy-2-methylpropyl) hydrogen carbonate is CC(C)C(O)OC(=O)O.
What is the InChIKey of (1-hydroxy-2-methylpropyl) hydrogen carbonate?
The InChIKey is IDKUFGSQKXOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-3(2)4(6)9-5(7)8/h3-4,6H,1-2H3,(H,7,8).
What are the key properties of (1-hydroxy-2-methylpropyl) hydrogen carbonate?
(1-hydroxy-2-methylpropyl) hydrogen carbonate has a molecular weight of 134.13 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylpropyl) hydrogen carbonate is sourced from PubChem (CID 141230497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).