4-(3,3-dimethylbutoxy)cyclohexene

C12H22O — CID 57314537

IUPAC4-(3,3-dimethylbutoxy)cyclohexene
SMILESCC(C)(C)CCOC1CC=CCC1
InChIInChI=1S/C12H22O/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3
InChIKeyMSQBBLYCATZONI-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds3

About 4-(3,3-dimethylbutoxy)cyclohexene

4-(3,3-dimethylbutoxy)cyclohexene (PubChem CID 57314537) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)cyclohexene.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)cyclohexene
PubChem CID57314537
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-(3,3-dimethylbutoxy)cyclohexene
SMILESCC(C)(C)CCOC1CC=CCC1
InChIInChI=1S/C12H22O/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3
InChIKeyMSQBBLYCATZONI-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-dimethylbutoxy)cyclohexene?
The IUPAC name of 4-(3,3-dimethylbutoxy)cyclohexene (CID 57314537) is 4-(3,3-dimethylbutoxy)cyclohexene.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)cyclohexene?
The canonical SMILES for 4-(3,3-dimethylbutoxy)cyclohexene is CC(C)(C)CCOC1CC=CCC1.
What is the InChIKey of 4-(3,3-dimethylbutoxy)cyclohexene?
The InChIKey is MSQBBLYCATZONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-5,11H,6-10H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutoxy)cyclohexene?
4-(3,3-dimethylbutoxy)cyclohexene has a molecular weight of 182.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)cyclohexene is sourced from PubChem (CID 57314537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).