4,5-ditert-butyl-1-propylcyclohexene

C17H32 — CID 59036734

IUPAC4,5-ditert-butyl-1-propylcyclohexene
SMILESCCCC1=CCC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C17H32/c1-8-9-13-10-11-14(16(2,3)4)15(12-13)17(5,6)7/h10,14-15H,8-9,11-12H2,1-7H3
InChIKeyGQVMLZLCWIAAOQ-UHFFFAOYSA-N
MW236.44 g/mol
LogP5.83
Rot. Bonds2

About 4,5-ditert-butyl-1-propylcyclohexene

4,5-ditert-butyl-1-propylcyclohexene (PubChem CID 59036734) has the molecular formula C17H32 and a molecular weight of 236.44 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-propylcyclohexene.

Molecular Properties

Compound Name4,5-ditert-butyl-1-propylcyclohexene
PubChem CID59036734
Molecular FormulaC17H32
Molecular Weight236.44 g/mol
Exact Mass236.25
IUPAC Name4,5-ditert-butyl-1-propylcyclohexene
SMILESCCCC1=CCC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C17H32/c1-8-9-13-10-11-14(16(2,3)4)15(12-13)17(5,6)7/h10,14-15H,8-9,11-12H2,1-7H3
InChIKeyGQVMLZLCWIAAOQ-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 90711400
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CID 142996241
1,4-dipropylcyclopenta-1,3-diene
CID 19391248
cis-(3-propylcyclopent-3-en-1-yl) (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54161739
5-prop-2-enyl-3-propylcyclopent-2-en-1-one
CID 10986593
3-(4-tert-butylcyclohexen-1-yl)(113C)propanal
CID 175712383
2-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-propyl-3,6-dihydro-2H-pyran
CID 71120419
2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal
CID 166790842
1-ethyl-4-(2-methylpentan-2-yl)cyclohexene
CID 142221841
3-methyl-1-propylcyclopenta-1,3-diene
CID 18314972
(5S)-5-propan-2-yl-2-propylcyclohex-2-en-1-one
CID 162861595
6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 175852792

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-propylcyclohexene?
The IUPAC name of 4,5-ditert-butyl-1-propylcyclohexene (CID 59036734) is 4,5-ditert-butyl-1-propylcyclohexene.
What is the SMILES notation for 4,5-ditert-butyl-1-propylcyclohexene?
The canonical SMILES for 4,5-ditert-butyl-1-propylcyclohexene is CCCC1=CCC(C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 4,5-ditert-butyl-1-propylcyclohexene?
The InChIKey is GQVMLZLCWIAAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32/c1-8-9-13-10-11-14(16(2,3)4)15(12-13)17(5,6)7/h10,14-15H,8-9,11-12H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-1-propylcyclohexene?
4,5-ditert-butyl-1-propylcyclohexene has a molecular weight of 236.44 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-propylcyclohexene is sourced from PubChem (CID 59036734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).