butane-2,3-dione;carbonic acid

C6H10O8 — CID 174891727

IUPACbutane-2,3-dione;carbonic acid
SMILESCC(=O)C(C)=O.O=C(O)O.O=C(O)O
InChIInChI=1S/C4H6O2.2CH2O3/c1-3(5)4(2)6;2*2-1(3)4/h1-2H3;2*(H2,2,3,4)
InChIKeyCQMBDIVVZNHHNA-UHFFFAOYSA-N
MW210.14 g/mol
LogP0.61
Rot. Bonds1

About butane-2,3-dione;carbonic acid

butane-2,3-dione;carbonic acid (PubChem CID 174891727) has the molecular formula C6H10O8 and a molecular weight of 210.14 g/mol. Its IUPAC name is butane-2,3-dione;carbonic acid.

Molecular Properties

Compound Namebutane-2,3-dione;carbonic acid
PubChem CID174891727
Molecular FormulaC6H10O8
Molecular Weight210.14 g/mol
Exact Mass210.04
IUPAC Namebutane-2,3-dione;carbonic acid
SMILESCC(=O)C(C)=O.O=C(O)O.O=C(O)O
InChIInChI=1S/C4H6O2.2CH2O3/c1-3(5)4(2)6;2*2-1(3)4/h1-2H3;2*(H2,2,3,4)
InChIKeyCQMBDIVVZNHHNA-UHFFFAOYSA-N
XLogP0.61
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;carbonic acid?
The IUPAC name of butane-2,3-dione;carbonic acid (CID 174891727) is butane-2,3-dione;carbonic acid.
What is the SMILES notation for butane-2,3-dione;carbonic acid?
The canonical SMILES for butane-2,3-dione;carbonic acid is CC(=O)C(C)=O.O=C(O)O.O=C(O)O.
What is the InChIKey of butane-2,3-dione;carbonic acid?
The InChIKey is CQMBDIVVZNHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.2CH2O3/c1-3(5)4(2)6;2*2-1(3)4/h1-2H3;2*(H2,2,3,4).
What are the key properties of butane-2,3-dione;carbonic acid?
butane-2,3-dione;carbonic acid has a molecular weight of 210.14 g/mol, XLogP of 0.61, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;carbonic acid is sourced from PubChem (CID 174891727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).