4-tert-butyl-1-hex-1-ynylcyclohexene

C16H26 — CID 11367976

IUPAC4-tert-butyl-1-hex-1-ynylcyclohexene
SMILESCCCCC#CC1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H26/c1-5-6-7-8-9-14-10-12-15(13-11-14)16(2,3)4/h10,15H,5-7,11-13H2,1-4H3
InChIKeySILSQQPCNZXSGT-UHFFFAOYSA-N
MW218.38 g/mol
LogP4.95
Rot. Bonds2

About 4-tert-butyl-1-hex-1-ynylcyclohexene

4-tert-butyl-1-hex-1-ynylcyclohexene (PubChem CID 11367976) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 4-tert-butyl-1-hex-1-ynylcyclohexene.

Molecular Properties

Compound Name4-tert-butyl-1-hex-1-ynylcyclohexene
PubChem CID11367976
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name4-tert-butyl-1-hex-1-ynylcyclohexene
SMILESCCCCC#CC1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H26/c1-5-6-7-8-9-14-10-12-15(13-11-14)16(2,3)4/h10,15H,5-7,11-13H2,1-4H3
InChIKeySILSQQPCNZXSGT-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Elemene
CID 12309449
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
p-Menth-1-ene
CID 21671
gamma-HIMACHALENE
CID 577062
beta-Himachalene
CID 11586487
(+)-p-Menth-1-ene
CID 70954
delta-Elemene
CID 145925530
3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo(7)annulene
CID 15095
(3S,4S)-4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexene
CID 12310053
(1R,7E,11Z)-(-)-verticilla-4(20),7,11-triene
CID 15939524
Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethyl)-, didehydro deriv.
CID 111381
(S)-beta-himachalene
CID 24798710

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-hex-1-ynylcyclohexene?
The IUPAC name of 4-tert-butyl-1-hex-1-ynylcyclohexene (CID 11367976) is 4-tert-butyl-1-hex-1-ynylcyclohexene.
What is the SMILES notation for 4-tert-butyl-1-hex-1-ynylcyclohexene?
The canonical SMILES for 4-tert-butyl-1-hex-1-ynylcyclohexene is CCCCC#CC1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-hex-1-ynylcyclohexene?
The InChIKey is SILSQQPCNZXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-6-7-8-9-14-10-12-15(13-11-14)16(2,3)4/h10,15H,5-7,11-13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-hex-1-ynylcyclohexene?
4-tert-butyl-1-hex-1-ynylcyclohexene has a molecular weight of 218.38 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-hex-1-ynylcyclohexene is sourced from PubChem (CID 11367976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).