4-(2,2-dimethylbutylidene)oxane

C11H20O — CID 118477135

IUPAC4-(2,2-dimethylbutylidene)oxane
SMILESCCC(C)(C)C=C1CCOCC1
InChIInChI=1S/C11H20O/c1-4-11(2,3)9-10-5-7-12-8-6-10/h9H,4-8H2,1-3H3
InChIKeyKEWNXLABGYBVGO-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.16
Rot. Bonds2

About 4-(2,2-dimethylbutylidene)oxane

4-(2,2-dimethylbutylidene)oxane (PubChem CID 118477135) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-(2,2-dimethylbutylidene)oxane.

Molecular Properties

Compound Name4-(2,2-dimethylbutylidene)oxane
PubChem CID118477135
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-(2,2-dimethylbutylidene)oxane
SMILESCCC(C)(C)C=C1CCOCC1
InChIInChI=1S/C11H20O/c1-4-11(2,3)9-10-5-7-12-8-6-10/h9H,4-8H2,1-3H3
InChIKeyKEWNXLABGYBVGO-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(2,2-dimethylbutylidene)oxane?
The IUPAC name of 4-(2,2-dimethylbutylidene)oxane (CID 118477135) is 4-(2,2-dimethylbutylidene)oxane.
What is the SMILES notation for 4-(2,2-dimethylbutylidene)oxane?
The canonical SMILES for 4-(2,2-dimethylbutylidene)oxane is CCC(C)(C)C=C1CCOCC1.
What is the InChIKey of 4-(2,2-dimethylbutylidene)oxane?
The InChIKey is KEWNXLABGYBVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-11(2,3)9-10-5-7-12-8-6-10/h9H,4-8H2,1-3H3.
What are the key properties of 4-(2,2-dimethylbutylidene)oxane?
4-(2,2-dimethylbutylidene)oxane has a molecular weight of 168.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutylidene)oxane is sourced from PubChem (CID 118477135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).