acetic acid;oxalic acid;hydrate

C4H8O7 — CID 175212371

IUPACacetic acid;oxalic acid;hydrate
SMILESCC(=O)O.O.O=C(O)C(=O)O
InChIInChI=1S/C2H2O4.C2H4O2.H2O/c3-1(4)2(5)6;1-2(3)4;/h(H,3,4)(H,5,6);1H3,(H,3,4);1H2
InChIKeyCHEMTYJGDKDYJK-UHFFFAOYSA-N
MW168.10 g/mol
LogP-1.58
Rot. Bonds

About acetic acid;oxalic acid;hydrate

acetic acid;oxalic acid;hydrate (PubChem CID 175212371) has the molecular formula C4H8O7 and a molecular weight of 168.10 g/mol. Its IUPAC name is acetic acid;oxalic acid;hydrate.

Molecular Properties

Compound Nameacetic acid;oxalic acid;hydrate
PubChem CID175212371
Molecular FormulaC4H8O7
Molecular Weight168.10 g/mol
Exact Mass168.03
IUPAC Nameacetic acid;oxalic acid;hydrate
SMILESCC(=O)O.O.O=C(O)C(=O)O
InChIInChI=1S/C2H2O4.C2H4O2.H2O/c3-1(4)2(5)6;1-2(3)4;/h(H,3,4)(H,5,6);1H3,(H,3,4);1H2
InChIKeyCHEMTYJGDKDYJK-UHFFFAOYSA-N
XLogP-1.58
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.10
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;decahydrate
CID 163997764
lithium;acetic acid;hydride;oxalic acid
CID 174060448
acetic acid;iron;hexahydrate
CID 171714614
CID 173007307
CID 173007307
acetic acid;zinc;trihydrate
CID 173017451
acetic acid;terbium;dihydrate
CID 133188352
acetic acid;gadolinium;hexahydrate
CID 174991979
acetic acid;yttrium;pentahydrate
CID 172997379
acetic acid;manganese;tetrahydrate
CID 178069783
acetic acid;chromium;tetrahydrate
CID 173392510
acetic acid;hydrate;hydrobromide
CID 88815533
acetic acid;copper;tetrahydrate
CID 174987163

Frequently Asked Questions

What is the IUPAC name of acetic acid;oxalic acid;hydrate?
The IUPAC name of acetic acid;oxalic acid;hydrate (CID 175212371) is acetic acid;oxalic acid;hydrate.
What is the SMILES notation for acetic acid;oxalic acid;hydrate?
The canonical SMILES for acetic acid;oxalic acid;hydrate is CC(=O)O.O.O=C(O)C(=O)O.
What is the InChIKey of acetic acid;oxalic acid;hydrate?
The InChIKey is CHEMTYJGDKDYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O4.C2H4O2.H2O/c3-1(4)2(5)6;1-2(3)4;/h(H,3,4)(H,5,6);1H3,(H,3,4);1H2.
What are the key properties of acetic acid;oxalic acid;hydrate?
acetic acid;oxalic acid;hydrate has a molecular weight of 168.10 g/mol, XLogP of -1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;oxalic acid;hydrate is sourced from PubChem (CID 175212371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).