4-[(E)-3,3-dimethylbut-1-enyl]oxane

C11H20O — CID 126642344

IUPAC4-[(E)-3,3-dimethylbut-1-enyl]oxane
SMILESCC(C)(C)/C=C/C1CCOCC1
InChIInChI=1S/C11H20O/c1-11(2,3)7-4-10-5-8-12-9-6-10/h4,7,10H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyAPBMLZKTYQXQSP-QPJJXVBHSA-N
MW168.28 g/mol
LogP3.02
Rot. Bonds1

About 4-[(E)-3,3-dimethylbut-1-enyl]oxane

4-[(E)-3,3-dimethylbut-1-enyl]oxane (PubChem CID 126642344) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-[(E)-3,3-dimethylbut-1-enyl]oxane.

Molecular Properties

Compound Name4-[(E)-3,3-dimethylbut-1-enyl]oxane
PubChem CID126642344
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-[(E)-3,3-dimethylbut-1-enyl]oxane
SMILESCC(C)(C)/C=C/C1CCOCC1
InChIInChI=1S/C11H20O/c1-11(2,3)7-4-10-5-8-12-9-6-10/h4,7,10H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyAPBMLZKTYQXQSP-QPJJXVBHSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.02
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-[(E)-3,3-dimethylbut-1-enyl]oxane?
The IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]oxane (CID 126642344) is 4-[(E)-3,3-dimethylbut-1-enyl]oxane.
What is the SMILES notation for 4-[(E)-3,3-dimethylbut-1-enyl]oxane?
The canonical SMILES for 4-[(E)-3,3-dimethylbut-1-enyl]oxane is CC(C)(C)/C=C/C1CCOCC1.
What is the InChIKey of 4-[(E)-3,3-dimethylbut-1-enyl]oxane?
The InChIKey is APBMLZKTYQXQSP-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H20O/c1-11(2,3)7-4-10-5-8-12-9-6-10/h4,7,10H,5-6,8-9H2,1-3H3/b7-4+.
What are the key properties of 4-[(E)-3,3-dimethylbut-1-enyl]oxane?
4-[(E)-3,3-dimethylbut-1-enyl]oxane has a molecular weight of 168.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3-dimethylbut-1-enyl]oxane is sourced from PubChem (CID 126642344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).