6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene

C13H18 — CID 14730884

IUPAC6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene
SMILESC#C/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H18/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6,8-9,12H,7,10H2,2-4H3/b9-6+
InChIKeyWIIFFMXXGQZQNF-RMKNXTFCSA-N
MW174.29 g/mol
LogP3.56
Rot. Bonds1

About 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene

6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene (PubChem CID 14730884) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene
PubChem CID14730884
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene
SMILESC#C/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H18/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6,8-9,12H,7,10H2,2-4H3/b9-6+
InChIKeyWIIFFMXXGQZQNF-RMKNXTFCSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.56
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

Elemene
CID 12309449
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
4-Tert-butylcyclohex-1-ene
CID 16688
delta-Elemene
CID 145925530
2,4a,5,6,9,9a-Hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene
CID 564747
(3S,4S)-4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexene
CID 12310053
Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethyl)-, didehydro deriv.
CID 111381
4-t-Pentylcyclohexene
CID 551432
1,4-Dimethyl-4-vinylcyclohexene
CID 102683
3,3,5,5-Tetramethyllimonene
CID 173156
Npc144186
CID 6429151
Striatene
CID 91750200

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene (CID 14730884) is 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene is C#C/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene?
The InChIKey is WIIFFMXXGQZQNF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H18/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6,8-9,12H,7,10H2,2-4H3/b9-6+.
What are the key properties of 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene?
6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene has a molecular weight of 174.29 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-1-en-3-ynyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 14730884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).