pentanedial

C5H7O2+ — CID 58496251

IUPACpentanedial
SMILESO=C[CH+]CCC=O
InChIInChI=1S/C5H7O2/c6-4-2-1-3-5-7/h2,4-5H,1,3H2/q+1
InChIKeySTSNHFCKMNGWCP-UHFFFAOYSA-N
MW99.11 g/mol
LogP0.37
Rot. Bonds4

About pentanedial

pentanedial (PubChem CID 58496251) has the molecular formula C5H7O2+ and a molecular weight of 99.11 g/mol. Its IUPAC name is pentanedial.

Molecular Properties

Compound Namepentanedial
PubChem CID58496251
Molecular FormulaC5H7O2+
Molecular Weight99.11 g/mol
Exact Mass99.04
IUPAC Namepentanedial
SMILESO=C[CH+]CCC=O
InChIInChI=1S/C5H7O2/c6-4-2-1-3-5-7/h2,4-5H,1,3H2/q+1
InChIKeySTSNHFCKMNGWCP-UHFFFAOYSA-N
XLogP0.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze pentanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glutaraldehyde
CID 3485
3-Oxoglutaraldehyde
CID 15009279
Glutaraldehyde-formaldehyde
CID 21872017
Keto-glutaraldehyde
CID 22501478
Glutaraldehyde.osmium
CID 87300787
Glutaraldehyde water
CID 88111403
3-Fluoropentanedial
CID 88107892
5-Oxopentanoyl fluoride
CID 174458309
CID 53630510
CID 53630510
Glutaraldehyde=osmium
CID 129723522
5-Oxopentylideneoxidanium
CID 134861881
Tris-HCl glutaraldehyde
CID 138454339

Frequently Asked Questions

What is the IUPAC name of pentanedial?
The IUPAC name of pentanedial (CID 58496251) is pentanedial.
What is the SMILES notation for pentanedial?
The canonical SMILES for pentanedial is O=C[CH+]CCC=O.
What is the InChIKey of pentanedial?
The InChIKey is STSNHFCKMNGWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2/c6-4-2-1-3-5-7/h2,4-5H,1,3H2/q+1.
What are the key properties of pentanedial?
pentanedial has a molecular weight of 99.11 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedial is sourced from PubChem (CID 58496251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).