4-(3,3-dimethylbut-1-ynyl)cyclohexene

C12H18 — CID 86111044

IUPAC4-(3,3-dimethylbut-1-ynyl)cyclohexene
SMILESCC(C)(C)C#CC1CC=CCC1
InChIInChI=1S/C12H18/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-5,11H,6-8H2,1-3H3
InChIKeyMWSDZQKKAVLSEY-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.39
Rot. Bonds

About 4-(3,3-dimethylbut-1-ynyl)cyclohexene

4-(3,3-dimethylbut-1-ynyl)cyclohexene (PubChem CID 86111044) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)cyclohexene.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)cyclohexene
PubChem CID86111044
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4-(3,3-dimethylbut-1-ynyl)cyclohexene
SMILESCC(C)(C)C#CC1CC=CCC1
InChIInChI=1S/C12H18/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-5,11H,6-8H2,1-3H3
InChIKeyMWSDZQKKAVLSEY-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-Trimethylcyclohexene
CID 79132
4-Tert-butylcyclohex-1-ene
CID 16688
3,3,5-Trimethylcyclohexene
CID 79031
Cyclohexene, 4-ethynyl
CID 524215
4-Ethylcyclohex-1-ene
CID 138037
3,5-Dimethylcyclohexene
CID 143321
4-Isopropylcyclohexene
CID 525578
(4E)-7-methyldec-4-ene
CID 5363240
Cyclohexene, 3-(1-hexenyl)-, (E)-
CID 5358331
3-Prop-2-ynylcyclohexene
CID 41677
3,5-Dimethyl-1-cyclohexene, trans
CID 57350972
Cyclohexene, 4-propyl-
CID 518777

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)cyclohexene?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)cyclohexene (CID 86111044) is 4-(3,3-dimethylbut-1-ynyl)cyclohexene.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)cyclohexene?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)cyclohexene is CC(C)(C)C#CC1CC=CCC1.
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)cyclohexene?
The InChIKey is MWSDZQKKAVLSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-5,11H,6-8H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)cyclohexene?
4-(3,3-dimethylbut-1-ynyl)cyclohexene has a molecular weight of 162.28 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)cyclohexene is sourced from PubChem (CID 86111044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).