methanol;propanedioic acid

C4H8O5 — CID 87156965

IUPACmethanol;propanedioic acid
SMILESCO.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.CH4O/c4-2(5)1-3(6)7;1-2/h1H2,(H,4,5)(H,6,7);2H,1H3
InChIKeySJELIDWGIUVECV-UHFFFAOYSA-N
MW136.10 g/mol
LogP-0.85
Rot. Bonds2

About methanol;propanedioic acid

methanol;propanedioic acid (PubChem CID 87156965) has the molecular formula C4H8O5 and a molecular weight of 136.10 g/mol. Its IUPAC name is methanol;propanedioic acid.

Molecular Properties

Compound Namemethanol;propanedioic acid
PubChem CID87156965
Molecular FormulaC4H8O5
Molecular Weight136.10 g/mol
Exact Mass136.04
IUPAC Namemethanol;propanedioic acid
SMILESCO.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.CH4O/c4-2(5)1-3(6)7;1-2/h1H2,(H,4,5)(H,6,7);2H,1H3
InChIKeySJELIDWGIUVECV-UHFFFAOYSA-N
XLogP-0.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 87073401
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CID 172710665
propanedioic acid;hydrate;dihydrochloride
CID 173455263
ethene;propanedioic acid
CID 159912302
strontium;hydride;propanedioic acid;hydrate
CID 173080551
CID 173076463
CID 173076463
hydroxylamine;propanedioic acid;vanadium
CID 174908586
propanamide;propanedioic acid
CID 174420039
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
3-oxobutanoic acid
CID 96

Frequently Asked Questions

What is the IUPAC name of methanol;propanedioic acid?
The IUPAC name of methanol;propanedioic acid (CID 87156965) is methanol;propanedioic acid.
What is the SMILES notation for methanol;propanedioic acid?
The canonical SMILES for methanol;propanedioic acid is CO.O=C(O)CC(=O)O.
What is the InChIKey of methanol;propanedioic acid?
The InChIKey is SJELIDWGIUVECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4.CH4O/c4-2(5)1-3(6)7;1-2/h1H2,(H,4,5)(H,6,7);2H,1H3.
What are the key properties of methanol;propanedioic acid?
methanol;propanedioic acid has a molecular weight of 136.10 g/mol, XLogP of -0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;propanedioic acid is sourced from PubChem (CID 87156965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).