acetaldehyde;pentanedial

C7H12O3 — CID 21192368

IUPACacetaldehyde;pentanedial
SMILESCC=O.O=CCCCC=O
InChIInChI=1S/C5H8O2.C2H4O/c6-4-2-1-3-5-7;1-2-3/h4-5H,1-3H2;2H,1H3
InChIKeyGWGYVAWJOBOYLN-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.76
Rot. Bonds4

About acetaldehyde;pentanedial

acetaldehyde;pentanedial (PubChem CID 21192368) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is acetaldehyde;pentanedial.

Molecular Properties

Compound Nameacetaldehyde;pentanedial
PubChem CID21192368
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameacetaldehyde;pentanedial
SMILESCC=O.O=CCCCC=O
InChIInChI=1S/C5H8O2.C2H4O/c6-4-2-1-3-5-7;1-2-3/h4-5H,1-3H2;2H,1H3
InChIKeyGWGYVAWJOBOYLN-UHFFFAOYSA-N
XLogP0.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;pentanedial?
The IUPAC name of acetaldehyde;pentanedial (CID 21192368) is acetaldehyde;pentanedial.
What is the SMILES notation for acetaldehyde;pentanedial?
The canonical SMILES for acetaldehyde;pentanedial is CC=O.O=CCCCC=O.
What is the InChIKey of acetaldehyde;pentanedial?
The InChIKey is GWGYVAWJOBOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H4O/c6-4-2-1-3-5-7;1-2-3/h4-5H,1-3H2;2H,1H3.
What are the key properties of acetaldehyde;pentanedial?
acetaldehyde;pentanedial has a molecular weight of 144.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;pentanedial is sourced from PubChem (CID 21192368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).