3-(4-butan-2-ylcyclohexen-1-yl)propanal

C13H22O — CID 139533946

IUPAC3-(4-butan-2-ylcyclohexen-1-yl)propanal
SMILESCCC(C)C1CC=C(CCC=O)CC1
InChIInChI=1S/C13H22O/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-14/h6,10-11,13H,3-5,7-9H2,1-2H3
InChIKeyWLHXHYVDOAIHIN-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds5

About 3-(4-butan-2-ylcyclohexen-1-yl)propanal

3-(4-butan-2-ylcyclohexen-1-yl)propanal (PubChem CID 139533946) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(4-butan-2-ylcyclohexen-1-yl)propanal.

Molecular Properties

Compound Name3-(4-butan-2-ylcyclohexen-1-yl)propanal
PubChem CID139533946
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(4-butan-2-ylcyclohexen-1-yl)propanal
SMILESCCC(C)C1CC=C(CCC=O)CC1
InChIInChI=1S/C13H22O/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-14/h6,10-11,13H,3-5,7-9H2,1-2H3
InChIKeyWLHXHYVDOAIHIN-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylcyclohexen-1-yl)propanal?
The IUPAC name of 3-(4-butan-2-ylcyclohexen-1-yl)propanal (CID 139533946) is 3-(4-butan-2-ylcyclohexen-1-yl)propanal.
What is the SMILES notation for 3-(4-butan-2-ylcyclohexen-1-yl)propanal?
The canonical SMILES for 3-(4-butan-2-ylcyclohexen-1-yl)propanal is CCC(C)C1CC=C(CCC=O)CC1.
What is the InChIKey of 3-(4-butan-2-ylcyclohexen-1-yl)propanal?
The InChIKey is WLHXHYVDOAIHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-14/h6,10-11,13H,3-5,7-9H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylcyclohexen-1-yl)propanal?
3-(4-butan-2-ylcyclohexen-1-yl)propanal has a molecular weight of 194.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylcyclohexen-1-yl)propanal is sourced from PubChem (CID 139533946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).