pentanedial

C5H8O2 — CID 3485

💊View drug profile → glutaral
IUPACpentanedial
SMILESO=CCCCC=O
InChIInChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
InChIKeySXRSQZLOMIGNAQ-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.55
Rot. Bonds4

About pentanedial

pentanedial (PubChem CID 3485) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is pentanedial.

Molecular Properties

Compound Namepentanedial
PubChem CID3485
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Namepentanedial
SMILESO=CCCCC=O
InChIInChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
InChIKeySXRSQZLOMIGNAQ-UHFFFAOYSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.55
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'}

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Related Compounds

Pentanal
CID 8063
Hexanedial
CID 70620
Pentanal-d
CID 12217224
Glutaraldehyde-formaldehyde
CID 21872017
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 3485) is pentanedial.
What is the SMILES notation for pentanedial?
The canonical SMILES for pentanedial is O=CCCCC=O.
What is the InChIKey of pentanedial?
The InChIKey is SXRSQZLOMIGNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2.
What are the key properties of pentanedial?
pentanedial has a molecular weight of 100.12 g/mol, XLogP of 0.55, 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 3485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).