carbonic acid;methyl hydrogen carbonate

C13H26O36 — CID 175554276

IUPACcarbonic acid;methyl hydrogen carbonate
SMILESCOC(=O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C2H4O3.11CH2O3/c1-5-2(3)4;11*2-1(3)4/h1H3,(H,3,4);11*(H2,2,3,4)
InChIKeyBUTODPNZANHBOP-UHFFFAOYSA-N
MW758.31 g/mol
LogP2.76
Rot. Bonds

About carbonic acid;methyl hydrogen carbonate

carbonic acid;methyl hydrogen carbonate (PubChem CID 175554276) has the molecular formula C13H26O36 and a molecular weight of 758.31 g/mol. Its IUPAC name is carbonic acid;methyl hydrogen carbonate.

Molecular Properties

Compound Namecarbonic acid;methyl hydrogen carbonate
PubChem CID175554276
Molecular FormulaC13H26O36
Molecular Weight758.31 g/mol
Exact Mass758.02
IUPAC Namecarbonic acid;methyl hydrogen carbonate
SMILESCOC(=O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C2H4O3.11CH2O3/c1-5-2(3)4;11*2-1(3)4/h1H3,(H,3,4);11*(H2,2,3,4)
InChIKeyBUTODPNZANHBOP-UHFFFAOYSA-N
XLogP2.76
TPSA679.36 Ų
H-Bond Donors23
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.31
LogP ≤ 52.76
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1013

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Related Compounds

methyl hydrogen carbonate;propan-2-one
CID 157174234
dimethylsilane;methyl hydrogen carbonate
CID 175108197
dichloromethane;methyl hydrogen carbonate
CID 160547489
methyl hydrogen carbonate;sulfuric acid
CID 172863213
sodium;hydride;methyl hydrogen carbonate;hexatetrafluoroborate
CID 175034808
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
(2S)-2-hydroxypropanoic acid;methyl hydrogen carbonate
CID 158096678
carbonic acid;ruthenium
CID 87059075
acetic acid;formaldehyde;methane;methanethione;methyl hydrogen carbonate;hydrochloride
CID 158790484
2-methoxyethanol;methyl hydrogen carbonate
CID 160714037
carbonic acid;N-methylmethanamine
CID 173471204
methyl hydrogen carbonate;phenol
CID 126664263

Frequently Asked Questions

What is the IUPAC name of carbonic acid;methyl hydrogen carbonate?
The IUPAC name of carbonic acid;methyl hydrogen carbonate (CID 175554276) is carbonic acid;methyl hydrogen carbonate.
What is the SMILES notation for carbonic acid;methyl hydrogen carbonate?
The canonical SMILES for carbonic acid;methyl hydrogen carbonate is COC(=O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;methyl hydrogen carbonate?
The InChIKey is BUTODPNZANHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O3.11CH2O3/c1-5-2(3)4;11*2-1(3)4/h1H3,(H,3,4);11*(H2,2,3,4).
What are the key properties of carbonic acid;methyl hydrogen carbonate?
carbonic acid;methyl hydrogen carbonate has a molecular weight of 758.31 g/mol, XLogP of 2.76, 0 rotatable bonds, 23 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;methyl hydrogen carbonate is sourced from PubChem (CID 175554276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).