4-butoxy-1-propylcyclohexene

C13H24O — CID 70225939

IUPAC4-butoxy-1-propylcyclohexene
SMILESCCCCOC1CC=C(CCC)CC1
InChIInChI=1S/C13H24O/c1-3-5-11-14-13-9-7-12(6-4-2)8-10-13/h7,13H,3-6,8-11H2,1-2H3
InChIKeyDTDIBGYBDMAKKY-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.08
Rot. Bonds6

About 4-butoxy-1-propylcyclohexene

4-butoxy-1-propylcyclohexene (PubChem CID 70225939) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-butoxy-1-propylcyclohexene.

Molecular Properties

Compound Name4-butoxy-1-propylcyclohexene
PubChem CID70225939
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-butoxy-1-propylcyclohexene
SMILESCCCCOC1CC=C(CCC)CC1
InChIInChI=1S/C13H24O/c1-3-5-11-14-13-9-7-12(6-4-2)8-10-13/h7,13H,3-6,8-11H2,1-2H3
InChIKeyDTDIBGYBDMAKKY-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-propylcyclohexene?
The IUPAC name of 4-butoxy-1-propylcyclohexene (CID 70225939) is 4-butoxy-1-propylcyclohexene.
What is the SMILES notation for 4-butoxy-1-propylcyclohexene?
The canonical SMILES for 4-butoxy-1-propylcyclohexene is CCCCOC1CC=C(CCC)CC1.
What is the InChIKey of 4-butoxy-1-propylcyclohexene?
The InChIKey is DTDIBGYBDMAKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-3-5-11-14-13-9-7-12(6-4-2)8-10-13/h7,13H,3-6,8-11H2,1-2H3.
What are the key properties of 4-butoxy-1-propylcyclohexene?
4-butoxy-1-propylcyclohexene has a molecular weight of 196.33 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-propylcyclohexene is sourced from PubChem (CID 70225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).