acetic acid;formic acid;hex-3-yne-2,5-diol

C9H16O6 — CID 87346441

IUPACacetic acid;formic acid;hex-3-yne-2,5-diol
SMILESCC(=O)O.CC(O)C#CC(C)O.O=CO
InChIInChI=1S/C6H10O2.C2H4O2.CH2O2/c1-5(7)3-4-6(2)8;1-2(3)4;2-1-3/h5-8H,1-2H3;1H3,(H,3,4);1H,(H,2,3)
InChIKeyHURMUNSOOZJSQW-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.46
Rot. Bonds

About acetic acid;formic acid;hex-3-yne-2,5-diol

acetic acid;formic acid;hex-3-yne-2,5-diol (PubChem CID 87346441) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is acetic acid;formic acid;hex-3-yne-2,5-diol.

Molecular Properties

Compound Nameacetic acid;formic acid;hex-3-yne-2,5-diol
PubChem CID87346441
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Nameacetic acid;formic acid;hex-3-yne-2,5-diol
SMILESCC(=O)O.CC(O)C#CC(C)O.O=CO
InChIInChI=1S/C6H10O2.C2H4O2.CH2O2/c1-5(7)3-4-6(2)8;1-2(3)4;2-1-3/h5-8H,1-2H3;1H3,(H,3,4);1H,(H,2,3)
InChIKeyHURMUNSOOZJSQW-UHFFFAOYSA-N
XLogP-0.46
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.46
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

acetic acid;formic acid;hydrogen peroxide
CID 172718921
acetic acid;formic acid;hydrate
CID 158162755
acetic acid;formic acid;methanol;hydrate
CID 162111021
acetic acid;formic acid;methanamine
CID 174229487
acetic acid;but-3-yn-2-ol
CID 71353885
acetic acid;but-2-enedioic acid;formic acid
CID 160941999
5-hydroxyhex-3-yn-2-one
CID 160903445
acetic acid;methanetriol
CID 174483633
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
acetic acid;but-2-yne-1,4-diol;formic acid
CID 87346473
acetic acid;1-aminoethanol
CID 87647185
hydrogen peroxide;2-methylpropanal
CID 174448714

Frequently Asked Questions

What is the IUPAC name of acetic acid;formic acid;hex-3-yne-2,5-diol?
The IUPAC name of acetic acid;formic acid;hex-3-yne-2,5-diol (CID 87346441) is acetic acid;formic acid;hex-3-yne-2,5-diol.
What is the SMILES notation for acetic acid;formic acid;hex-3-yne-2,5-diol?
The canonical SMILES for acetic acid;formic acid;hex-3-yne-2,5-diol is CC(=O)O.CC(O)C#CC(C)O.O=CO.
What is the InChIKey of acetic acid;formic acid;hex-3-yne-2,5-diol?
The InChIKey is HURMUNSOOZJSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H4O2.CH2O2/c1-5(7)3-4-6(2)8;1-2(3)4;2-1-3/h5-8H,1-2H3;1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;formic acid;hex-3-yne-2,5-diol?
acetic acid;formic acid;hex-3-yne-2,5-diol has a molecular weight of 220.22 g/mol, XLogP of -0.46, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;formic acid;hex-3-yne-2,5-diol is sourced from PubChem (CID 87346441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).