1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene

C13H18 — CID 135038434

IUPAC1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene
SMILESC#CC1=C(/C=C(\C)CC)CCCC1
InChIInChI=1S/C13H18/c1-4-11(3)10-13-9-7-6-8-12(13)5-2/h2,10H,4,6-9H2,1,3H3/b11-10+
InChIKeyACPSBSOGTGRHAB-ZHACJKMWSA-N
MW174.29 g/mol
LogP3.85
Rot. Bonds2

About 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene

1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene (PubChem CID 135038434) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene.

Molecular Properties

Compound Name1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene
PubChem CID135038434
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene
SMILESC#CC1=C(/C=C(\C)CC)CCCC1
InChIInChI=1S/C13H18/c1-4-11(3)10-13-9-7-6-8-12(13)5-2/h2,10H,4,6-9H2,1,3H3/b11-10+
InChIKeyACPSBSOGTGRHAB-ZHACJKMWSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.85
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

1-Ethynylcyclohexene
CID 79128
Sylveterpinolene
CID 524200
Pentylcyclohexadiene
CID 20453786
1-Methyl-4-propylcyclohexa-1,3-diene
CID 14815299
Dimethylvinylcyclohexene
CID 19872241
Cyclohexene, 1-(1-propynyl)-
CID 577619
1-Methyl-2-(prop-1-en-2-yl)cyclohex-1-ene
CID 22321479
1-Hex-1-ynyl-cyclohexene
CID 11147892
1-Penta-2,3-dien-2-ylcyclohexene
CID 11994846
1,2-Dimethyl-3-prop-1-enylidenecyclohexene
CID 14570813
2-Octylcyclohexa-1,3-diene
CID 10797843
1-Isopropenyl-1-cyclohexene
CID 11084453

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene?
The IUPAC name of 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene (CID 135038434) is 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene.
What is the SMILES notation for 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene?
The canonical SMILES for 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene is C#CC1=C(/C=C(\C)CC)CCCC1.
What is the InChIKey of 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene?
The InChIKey is ACPSBSOGTGRHAB-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H18/c1-4-11(3)10-13-9-7-6-8-12(13)5-2/h2,10H,4,6-9H2,1,3H3/b11-10+.
What are the key properties of 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene?
1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene has a molecular weight of 174.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[(E)-2-methylbut-1-enyl]cyclohexene is sourced from PubChem (CID 135038434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).