4-(3-oxocyclohexen-1-yl)butanal

C10H14O2 — CID 10329663

IUPAC4-(3-oxocyclohexen-1-yl)butanal
SMILESO=CCCCC1=CC(=O)CCC1
InChIInChI=1S/C10H14O2/c11-7-2-1-4-9-5-3-6-10(12)8-9/h7-8H,1-6H2
InChIKeyCYEVOYFHUMGOGV-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.04
Rot. Bonds4

About 4-(3-oxocyclohexen-1-yl)butanal

4-(3-oxocyclohexen-1-yl)butanal (PubChem CID 10329663) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(3-oxocyclohexen-1-yl)butanal.

Molecular Properties

Compound Name4-(3-oxocyclohexen-1-yl)butanal
PubChem CID10329663
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-(3-oxocyclohexen-1-yl)butanal
SMILESO=CCCCC1=CC(=O)CCC1
InChIInChI=1S/C10H14O2/c11-7-2-1-4-9-5-3-6-10(12)8-9/h7-8H,1-6H2
InChIKeyCYEVOYFHUMGOGV-UHFFFAOYSA-N
XLogP2.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxocyclohexen-1-yl)butanal?
The IUPAC name of 4-(3-oxocyclohexen-1-yl)butanal (CID 10329663) is 4-(3-oxocyclohexen-1-yl)butanal.
What is the SMILES notation for 4-(3-oxocyclohexen-1-yl)butanal?
The canonical SMILES for 4-(3-oxocyclohexen-1-yl)butanal is O=CCCCC1=CC(=O)CCC1.
What is the InChIKey of 4-(3-oxocyclohexen-1-yl)butanal?
The InChIKey is CYEVOYFHUMGOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-7-2-1-4-9-5-3-6-10(12)8-9/h7-8H,1-6H2.
What are the key properties of 4-(3-oxocyclohexen-1-yl)butanal?
4-(3-oxocyclohexen-1-yl)butanal has a molecular weight of 166.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxocyclohexen-1-yl)butanal is sourced from PubChem (CID 10329663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).