acetic acid;but-2-enedioic acid;formic acid

C7H10O8 — CID 160941999

IUPACacetic acid;but-2-enedioic acid;formic acid
SMILESCC(=O)O.O=C(O)C=CC(=O)O.O=CO
InChIInChI=1S/C4H4O4.C2H4O2.CH2O2/c5-3(6)1-2-4(7)8;1-2(3)4;2-1-3/h1-2H,(H,5,6)(H,7,8);1H3,(H,3,4);1H,(H,2,3)
InChIKeySUPXYELLCXNGFS-UHFFFAOYSA-N
MW222.15 g/mol
LogP-0.50
Rot. Bonds2

About acetic acid;but-2-enedioic acid;formic acid

acetic acid;but-2-enedioic acid;formic acid (PubChem CID 160941999) has the molecular formula C7H10O8 and a molecular weight of 222.15 g/mol. Its IUPAC name is acetic acid;but-2-enedioic acid;formic acid.

Molecular Properties

Compound Nameacetic acid;but-2-enedioic acid;formic acid
PubChem CID160941999
Molecular FormulaC7H10O8
Molecular Weight222.15 g/mol
Exact Mass222.04
IUPAC Nameacetic acid;but-2-enedioic acid;formic acid
SMILESCC(=O)O.O=C(O)C=CC(=O)O.O=CO
InChIInChI=1S/C4H4O4.C2H4O2.CH2O2/c5-3(6)1-2-4(7)8;1-2(3)4;2-1-3/h1-2H,(H,5,6)(H,7,8);1H3,(H,3,4);1H,(H,2,3)
InChIKeySUPXYELLCXNGFS-UHFFFAOYSA-N
XLogP-0.50
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;formic acid
CID 87892293
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
(Z)-but-2-enedioic acid;formic acid;sulfuric acid
CID 174323029
but-2-enoic acid;formic acid
CID 53399155
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-2-enedioic acid;formic acid?
The IUPAC name of acetic acid;but-2-enedioic acid;formic acid (CID 160941999) is acetic acid;but-2-enedioic acid;formic acid.
What is the SMILES notation for acetic acid;but-2-enedioic acid;formic acid?
The canonical SMILES for acetic acid;but-2-enedioic acid;formic acid is CC(=O)O.O=C(O)C=CC(=O)O.O=CO.
What is the InChIKey of acetic acid;but-2-enedioic acid;formic acid?
The InChIKey is SUPXYELLCXNGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C2H4O2.CH2O2/c5-3(6)1-2-4(7)8;1-2(3)4;2-1-3/h1-2H,(H,5,6)(H,7,8);1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;but-2-enedioic acid;formic acid?
acetic acid;but-2-enedioic acid;formic acid has a molecular weight of 222.15 g/mol, XLogP of -0.50, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-2-enedioic acid;formic acid is sourced from PubChem (CID 160941999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).