2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane

C15H24O2 — CID 54012236

IUPAC2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane
SMILESC=CCCC1(C2=CC(C)(C)CCC2)OC(C)O1
InChIInChI=1S/C15H24O2/c1-5-6-10-15(16-12(2)17-15)13-8-7-9-14(3,4)11-13/h5,11-12H,1,6-10H2,2-4H3
InChIKeyKTDVHRQQVGQALR-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.18
Rot. Bonds4

About 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane

2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane (PubChem CID 54012236) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane.

Molecular Properties

Compound Name2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane
PubChem CID54012236
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane
SMILESC=CCCC1(C2=CC(C)(C)CCC2)OC(C)O1
InChIInChI=1S/C15H24O2/c1-5-6-10-15(16-12(2)17-15)13-8-7-9-14(3,4)11-13/h5,11-12H,1,6-10H2,2-4H3
InChIKeyKTDVHRQQVGQALR-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane?
The IUPAC name of 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane (CID 54012236) is 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane.
What is the SMILES notation for 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane?
The canonical SMILES for 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane is C=CCCC1(C2=CC(C)(C)CCC2)OC(C)O1.
What is the InChIKey of 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane?
The InChIKey is KTDVHRQQVGQALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-10-15(16-12(2)17-15)13-8-7-9-14(3,4)11-13/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane?
2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane has a molecular weight of 236.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-4-methyl-1,3-dioxetane is sourced from PubChem (CID 54012236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).