cyclopentanecarboxylic acid;propanal

C9H16O3 — CID 91501922

IUPACcyclopentanecarboxylic acid;propanal
SMILESCCC=O.O=C(O)C1CCCC1
InChIInChI=1S/C6H10O2.C3H6O/c7-6(8)5-3-1-2-4-5;1-2-3-4/h5H,1-4H2,(H,7,8);3H,2H2,1H3
InChIKeyJLBGSDNUGBQNEM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds2

About cyclopentanecarboxylic acid;propanal

cyclopentanecarboxylic acid;propanal (PubChem CID 91501922) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is cyclopentanecarboxylic acid;propanal.

Molecular Properties

Compound Namecyclopentanecarboxylic acid;propanal
PubChem CID91501922
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namecyclopentanecarboxylic acid;propanal
SMILESCCC=O.O=C(O)C1CCCC1
InChIInChI=1S/C6H10O2.C3H6O/c7-6(8)5-3-1-2-4-5;1-2-3-4/h5H,1-4H2,(H,7,8);3H,2H2,1H3
InChIKeyJLBGSDNUGBQNEM-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67185988
CID 53471629
CID 53471629
cyclohexanecarboxylic acid;octahydrate
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Frequently Asked Questions

What is the IUPAC name of cyclopentanecarboxylic acid;propanal?
The IUPAC name of cyclopentanecarboxylic acid;propanal (CID 91501922) is cyclopentanecarboxylic acid;propanal.
What is the SMILES notation for cyclopentanecarboxylic acid;propanal?
The canonical SMILES for cyclopentanecarboxylic acid;propanal is CCC=O.O=C(O)C1CCCC1.
What is the InChIKey of cyclopentanecarboxylic acid;propanal?
The InChIKey is JLBGSDNUGBQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H6O/c7-6(8)5-3-1-2-4-5;1-2-3-4/h5H,1-4H2,(H,7,8);3H,2H2,1H3.
What are the key properties of cyclopentanecarboxylic acid;propanal?
cyclopentanecarboxylic acid;propanal has a molecular weight of 172.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanecarboxylic acid;propanal is sourced from PubChem (CID 91501922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).