4-(3,3-dimethylbutan-2-yloxy)cyclohexene

C12H22O — CID 19379319

IUPAC4-(3,3-dimethylbutan-2-yloxy)cyclohexene
SMILESCC(OC1CC=CCC1)C(C)(C)C
InChIInChI=1S/C12H22O/c1-10(12(2,3)4)13-11-8-6-5-7-9-11/h5-6,10-11H,7-9H2,1-4H3
InChIKeyDEXVZWQFMYTAOG-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds2

About 4-(3,3-dimethylbutan-2-yloxy)cyclohexene

4-(3,3-dimethylbutan-2-yloxy)cyclohexene (PubChem CID 19379319) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-yloxy)cyclohexene.

Molecular Properties

Compound Name4-(3,3-dimethylbutan-2-yloxy)cyclohexene
PubChem CID19379319
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-(3,3-dimethylbutan-2-yloxy)cyclohexene
SMILESCC(OC1CC=CCC1)C(C)(C)C
InChIInChI=1S/C12H22O/c1-10(12(2,3)4)13-11-8-6-5-7-9-11/h5-6,10-11H,7-9H2,1-4H3
InChIKeyDEXVZWQFMYTAOG-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.55
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-(3,3-dimethylbutan-2-yloxy)cyclohexene?
The IUPAC name of 4-(3,3-dimethylbutan-2-yloxy)cyclohexene (CID 19379319) is 4-(3,3-dimethylbutan-2-yloxy)cyclohexene.
What is the SMILES notation for 4-(3,3-dimethylbutan-2-yloxy)cyclohexene?
The canonical SMILES for 4-(3,3-dimethylbutan-2-yloxy)cyclohexene is CC(OC1CC=CCC1)C(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutan-2-yloxy)cyclohexene?
The InChIKey is DEXVZWQFMYTAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-10(12(2,3)4)13-11-8-6-5-7-9-11/h5-6,10-11H,7-9H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutan-2-yloxy)cyclohexene?
4-(3,3-dimethylbutan-2-yloxy)cyclohexene has a molecular weight of 182.31 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutan-2-yloxy)cyclohexene is sourced from PubChem (CID 19379319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).