CID 140669678

C3H4BO5 — CID 140669678

IUPAC—
SMILESCC(=O)O[B]OOC=O
InChIInChI=1S/C3H4BO5/c1-3(6)8-4-9-7-2-5/h2H,1H3
InChIKeyTVZJZEBPKTWLEO-UHFFFAOYSA-N
MW130.87 g/mol
LogP-0.81
Rot. Bonds4

About CID 140669678

CID 140669678 (PubChem CID 140669678) has the molecular formula C3H4BO5 and a molecular weight of 130.87 g/mol.

Molecular Properties

Compound NameCID 140669678
PubChem CID140669678
Molecular FormulaC3H4BO5
Molecular Weight130.87 g/mol
Exact Mass131.02
IUPAC Name—
SMILESCC(=O)O[B]OOC=O
InChIInChI=1S/C3H4BO5/c1-3(6)8-4-9-7-2-5/h2H,1H3
InChIKeyTVZJZEBPKTWLEO-UHFFFAOYSA-N
XLogP-0.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.87
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 175718709
CID 175718709
formyl acetate;trihydrate
CID 174475141
azane;formyl acetate
CID 87373456
calcium;sodium;formyl acetate;hydride
CID 173454549
acetaldehyde;methane;methyl acetate
CID 157361598
formyl 2-oxopropanoate
CID 57478633
CID 162499376
CID 162499376
CID 142756508
CID 142756508
acetonitrile;azane;formyl acetate
CID 174795258
tetrakis(cyclohexane);methyl acetate
CID 159246653
methyl acetate;ruthenium
CID 160799101
2-oxopropyl formate
CID 10920454

Frequently Asked Questions

What is the IUPAC name of CID 140669678?
The IUPAC name of CID 140669678 (CID 140669678) is not available.
What is the SMILES notation for CID 140669678?
The canonical SMILES for CID 140669678 is CC(=O)O[B]OOC=O.
What is the InChIKey of CID 140669678?
The InChIKey is TVZJZEBPKTWLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BO5/c1-3(6)8-4-9-7-2-5/h2H,1H3.
What are the key properties of CID 140669678?
CID 140669678 has a molecular weight of 130.87 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140669678 is sourced from PubChem (CID 140669678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).