CID 140707458

C4H5O4 — CID 140707458

IUPAC—
SMILESO=CO/C=C/[CH]OO
InChIInChI=1S/C4H5O4/c5-4-7-2-1-3-8-6/h1-4,6H/b2-1+
InChIKeyCESNPGMYFLTVDJ-OWOJBTEDSA-N
MW117.08 g/mol
LogP0.32
Rot. Bonds4

About CID 140707458

CID 140707458 (PubChem CID 140707458) has the molecular formula C4H5O4 and a molecular weight of 117.08 g/mol.

Molecular Properties

Compound NameCID 140707458
PubChem CID140707458
Molecular FormulaC4H5O4
Molecular Weight117.08 g/mol
Exact Mass117.02
IUPAC Name—
SMILESO=CO/C=C/[CH]OO
InChIInChI=1S/C4H5O4/c5-4-7-2-1-3-8-6/h1-4,6H/b2-1+
InChIKeyCESNPGMYFLTVDJ-OWOJBTEDSA-N
XLogP0.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.08
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(1Z,3Z)-4-formyloxybuta-1,3-dienyl] formate
CID 87622234
hexa-1,3,5-trienyl formate
CID 172997417
formyl formate
CID 90024423
ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
CID 142523941
(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene
CID 173494918
formyl formate;hydrate
CID 158985007
methane;molecular hydrogen;peroxyformic acid
CID 159099454
cyclopropane;peroxyformic acid
CID 87410844
peroxyformic acid;sulfooxy hydrogen sulfate
CID 174430614
cyclopenta-2,4-dien-1-ylidenemethyl formate
CID 174902385
hydron;molecular hydrogen;oxido formate;peroxyformic acid
CID 169425017
CID 162499376
CID 162499376

Frequently Asked Questions

What is the IUPAC name of CID 140707458?
The IUPAC name of CID 140707458 (CID 140707458) is not available.
What is the SMILES notation for CID 140707458?
The canonical SMILES for CID 140707458 is O=CO/C=C/[CH]OO.
What is the InChIKey of CID 140707458?
The InChIKey is CESNPGMYFLTVDJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H5O4/c5-4-7-2-1-3-8-6/h1-4,6H/b2-1+.
What are the key properties of CID 140707458?
CID 140707458 has a molecular weight of 117.08 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140707458 is sourced from PubChem (CID 140707458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).