(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate

C6H10O7 — CID 87315353

IUPAC(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate
SMILESCOC(OC(=O)O)C(C)OC(=O)O
InChIInChI=1S/C6H10O7/c1-3(12-5(7)8)4(11-2)13-6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKeySVYYBZQJTFTJOF-UHFFFAOYSA-N
MW194.14 g/mol
LogP0.74
Rot. Bonds4

About (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate

(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate (PubChem CID 87315353) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate
PubChem CID87315353
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate
SMILESCOC(OC(=O)O)C(C)OC(=O)O
InChIInChI=1S/C6H10O7/c1-3(12-5(7)8)4(11-2)13-6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKeySVYYBZQJTFTJOF-UHFFFAOYSA-N
XLogP0.74
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-aminobutan-2-yl hydrogen carbonate
CID 172831647
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
1,2-dimethoxyethane;propan-2-yl hydrogen carbonate
CID 175458709
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
[(2R,3S)-3-methoxybutan-2-yl] [(3S)-3-[(3R)-3-[(3S)-3-methoxybutan-2-yl]oxycarbonyloxybutan-2-yl]oxycarbonyloxybutan-2-yl] carbonate
CID 118920598
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
3-methoxybutan-2-yl carbamate
CID 88788189

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate (CID 87315353) is (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate is COC(OC(=O)O)C(C)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate?
The InChIKey is SVYYBZQJTFTJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7/c1-3(12-5(7)8)4(11-2)13-6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10).
What are the key properties of (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate?
(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate has a molecular weight of 194.14 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87315353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).