acetic acid;formic acid

C9H18O12 — CID 159996804

IUPACacetic acid;formic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=CO.O=CO.O=CO
InChIInChI=1S/3C2H4O2.3CH2O2/c3*1-2(3)4;3*2-1-3/h3*1H3,(H,3,4);3*1H,(H,2,3)
InChIKeyMKWKOIZEGQXHOI-UHFFFAOYSA-N
MW318.23 g/mol
LogP-0.62
Rot. Bonds

About acetic acid;formic acid

acetic acid;formic acid (PubChem CID 159996804) has the molecular formula C9H18O12 and a molecular weight of 318.23 g/mol. Its IUPAC name is acetic acid;formic acid.

Molecular Properties

Compound Nameacetic acid;formic acid
PubChem CID159996804
Molecular FormulaC9H18O12
Molecular Weight318.23 g/mol
Exact Mass318.08
IUPAC Nameacetic acid;formic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=CO.O=CO.O=CO
InChIInChI=1S/3C2H4O2.3CH2O2/c3*1-2(3)4;3*2-1-3/h3*1H3,(H,3,4);3*1H,(H,2,3)
InChIKeyMKWKOIZEGQXHOI-UHFFFAOYSA-N
XLogP-0.62
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;formic acid?
The IUPAC name of acetic acid;formic acid (CID 159996804) is acetic acid;formic acid.
What is the SMILES notation for acetic acid;formic acid?
The canonical SMILES for acetic acid;formic acid is CC(=O)O.CC(=O)O.CC(=O)O.O=CO.O=CO.O=CO.
What is the InChIKey of acetic acid;formic acid?
The InChIKey is MKWKOIZEGQXHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H4O2.3CH2O2/c3*1-2(3)4;3*2-1-3/h3*1H3,(H,3,4);3*1H,(H,2,3).
What are the key properties of acetic acid;formic acid?
acetic acid;formic acid has a molecular weight of 318.23 g/mol, XLogP of -0.62, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;formic acid is sourced from PubChem (CID 159996804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).