4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene

C15H22 — CID 11229451

IUPAC4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene
SMILESC=C(C)C#CC1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H22/c1-12(2)6-7-13-8-10-14(11-9-13)15(3,4)5/h8,14H,1,9-11H2,2-5H3
InChIKeyWCCQQKIQKTZVGJ-UHFFFAOYSA-N
MW202.34 g/mol
LogP4.34
Rot. Bonds

About 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene

4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene (PubChem CID 11229451) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene.

Molecular Properties

Compound Name4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene
PubChem CID11229451
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene
SMILESC=C(C)C#CC1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H22/c1-12(2)6-7-13-8-10-14(11-9-13)15(3,4)5/h8,14H,1,9-11H2,2-5H3
InChIKeyWCCQQKIQKTZVGJ-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(+-)-alpha-Pinene
CID 6654
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
Elemene
CID 12309449
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
alpha-Thujene
CID 17868
p-Menth-1-ene
CID 21671
alpha-Himachalene
CID 520909
gamma-HIMACHALENE
CID 577062
beta-Himachalene
CID 11586487
(+)-p-Menth-1-ene
CID 70954
(-)-alpha-Thujene
CID 637518

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene?
The IUPAC name of 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene (CID 11229451) is 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene.
What is the SMILES notation for 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene?
The canonical SMILES for 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene is C=C(C)C#CC1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene?
The InChIKey is WCCQQKIQKTZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22/c1-12(2)6-7-13-8-10-14(11-9-13)15(3,4)5/h8,14H,1,9-11H2,2-5H3.
What are the key properties of 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene?
4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene has a molecular weight of 202.34 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3-methylbut-3-en-1-ynyl)cyclohexene is sourced from PubChem (CID 11229451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).