4-cyclohexylbut-3-ynal

C10H14O — CID 22058805

IUPAC4-cyclohexylbut-3-ynal
SMILESO=CCC#CC1CCCCC1
InChIInChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h9-10H,1-3,5-7H2
InChIKeyKOAASGWUMWKXAP-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.16
Rot. Bonds1

About 4-cyclohexylbut-3-ynal

4-cyclohexylbut-3-ynal (PubChem CID 22058805) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 4-cyclohexylbut-3-ynal.

Molecular Properties

Compound Name4-cyclohexylbut-3-ynal
PubChem CID22058805
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name4-cyclohexylbut-3-ynal
SMILESO=CCC#CC1CCCCC1
InChIInChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h9-10H,1-3,5-7H2
InChIKeyKOAASGWUMWKXAP-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbut-3-ynal?
The IUPAC name of 4-cyclohexylbut-3-ynal (CID 22058805) is 4-cyclohexylbut-3-ynal.
What is the SMILES notation for 4-cyclohexylbut-3-ynal?
The canonical SMILES for 4-cyclohexylbut-3-ynal is O=CCC#CC1CCCCC1.
What is the InChIKey of 4-cyclohexylbut-3-ynal?
The InChIKey is KOAASGWUMWKXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h9-10H,1-3,5-7H2.
What are the key properties of 4-cyclohexylbut-3-ynal?
4-cyclohexylbut-3-ynal has a molecular weight of 150.22 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbut-3-ynal is sourced from PubChem (CID 22058805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).