1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane

C12H20O2 — CID 134837899

IUPAC1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane
SMILESC=CCCC12OCC(CC)(CC)C1O2
InChIInChI=1S/C12H20O2/c1-4-7-8-12-10(14-12)11(5-2,6-3)9-13-12/h4,10H,1,5-9H2,2-3H3
InChIKeyYZOMFRLQFGZSKN-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.88
Rot. Bonds5

About 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane

1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane (PubChem CID 134837899) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane
PubChem CID134837899
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane
SMILESC=CCCC12OCC(CC)(CC)C1O2
InChIInChI=1S/C12H20O2/c1-4-7-8-12-10(14-12)11(5-2,6-3)9-13-12/h4,10H,1,5-9H2,2-3H3
InChIKeyYZOMFRLQFGZSKN-UHFFFAOYSA-N
XLogP2.88
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane (CID 134837899) is 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane is C=CCCC12OCC(CC)(CC)C1O2.
What is the InChIKey of 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is YZOMFRLQFGZSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-7-8-12-10(14-12)11(5-2,6-3)9-13-12/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane?
1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 196.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4,4-diethyl-2,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 134837899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).