pentanal

C5H10O — CID 8063

IUPACpentanal
SMILESCCCCC=O
InChIInChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChIKeyHGBOYTHUEUWSSQ-UHFFFAOYSA-N
MW86.13 g/mol
LogP1.38
Rot. Bonds3

About pentanal

pentanal (PubChem CID 8063) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is pentanal.

Molecular Properties

Compound Namepentanal
PubChem CID8063
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Namepentanal
SMILESCCCCC=O
InChIInChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChIKeyHGBOYTHUEUWSSQ-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.13
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 pentanal?
The IUPAC name of pentanal (CID 8063) is pentanal.
What is the SMILES notation for pentanal?
The canonical SMILES for pentanal is CCCCC=O.
What is the InChIKey of pentanal?
The InChIKey is HGBOYTHUEUWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3.
What are the key properties of pentanal?
pentanal has a molecular weight of 86.13 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentanal is sourced from PubChem (CID 8063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).