acetic acid;but-2-yne-1,4-diol;formic acid

C7H12O6 — CID 87346473

IUPACacetic acid;but-2-yne-1,4-diol;formic acid
SMILESCC(=O)O.O=CO.OCC#CCO
InChIInChI=1S/C4H6O2.C2H4O2.CH2O2/c5-3-1-2-4-6;1-2(3)4;2-1-3/h5-6H,3-4H2;1H3,(H,3,4);1H,(H,2,3)
InChIKeyWBEFWHTZYUVPSX-UHFFFAOYSA-N
MW192.17 g/mol
LogP-1.23
Rot. Bonds

About acetic acid;but-2-yne-1,4-diol;formic acid

acetic acid;but-2-yne-1,4-diol;formic acid (PubChem CID 87346473) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is acetic acid;but-2-yne-1,4-diol;formic acid.

Molecular Properties

Compound Nameacetic acid;but-2-yne-1,4-diol;formic acid
PubChem CID87346473
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Nameacetic acid;but-2-yne-1,4-diol;formic acid
SMILESCC(=O)O.O=CO.OCC#CCO
InChIInChI=1S/C4H6O2.C2H4O2.CH2O2/c5-3-1-2-4-6;1-2(3)4;2-1-3/h5-6H,3-4H2;1H3,(H,3,4);1H,(H,2,3)
InChIKeyWBEFWHTZYUVPSX-UHFFFAOYSA-N
XLogP-1.23
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 172718921
acetic acid;formic acid;hydrate
CID 158162755
but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)
CID 88795162
acetic acid;formic acid;methanol;hydrate
CID 162111021
acetic acid;formic acid;methanamine
CID 174229487
acetic acid;but-2-enedioic acid;formic acid
CID 160941999
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
acetic acid;palladium
CID 58759193
acetic acid;ruthenium
CID 175502908
acetic acid;formic acid;hex-3-yne-2,5-diol
CID 87346441
CID 162499376
CID 162499376
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-2-yne-1,4-diol;formic acid?
The IUPAC name of acetic acid;but-2-yne-1,4-diol;formic acid (CID 87346473) is acetic acid;but-2-yne-1,4-diol;formic acid.
What is the SMILES notation for acetic acid;but-2-yne-1,4-diol;formic acid?
The canonical SMILES for acetic acid;but-2-yne-1,4-diol;formic acid is CC(=O)O.O=CO.OCC#CCO.
What is the InChIKey of acetic acid;but-2-yne-1,4-diol;formic acid?
The InChIKey is WBEFWHTZYUVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H4O2.CH2O2/c5-3-1-2-4-6;1-2(3)4;2-1-3/h5-6H,3-4H2;1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;but-2-yne-1,4-diol;formic acid?
acetic acid;but-2-yne-1,4-diol;formic acid has a molecular weight of 192.17 g/mol, XLogP of -1.23, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-2-yne-1,4-diol;formic acid is sourced from PubChem (CID 87346473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).