1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene

C17H20 — CID 143958247

IUPAC1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene
SMILESC#Cc1cccc(C2(C)CCC(=CC)CC2)c1
InChIInChI=1S/C17H20/c1-4-14-9-11-17(3,12-10-14)16-8-6-7-15(5-2)13-16/h2,4,6-8,13H,9-12H2,1,3H3/b14-4-
InChIKeyLZNGSJVZTMGPGT-CPSFFCFKSA-N
MW224.35 g/mol
LogP4.45
Rot. Bonds1

About 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene

1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene (PubChem CID 143958247) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene.

Molecular Properties

Compound Name1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene
PubChem CID143958247
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene
SMILESC#Cc1cccc(C2(C)CCC(=CC)CC2)c1
InChIInChI=1S/C17H20/c1-4-14-9-11-17(3,12-10-14)16-8-6-7-15(5-2)13-16/h2,4,6-8,13H,9-12H2,1,3H3/b14-4-
InChIKeyLZNGSJVZTMGPGT-CPSFFCFKSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene?
The IUPAC name of 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene (CID 143958247) is 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene.
What is the SMILES notation for 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene?
The canonical SMILES for 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene is C#Cc1cccc(C2(C)CCC(=CC)CC2)c1.
What is the InChIKey of 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene?
The InChIKey is LZNGSJVZTMGPGT-CPSFFCFKSA-N. The full InChI is InChI=1S/C17H20/c1-4-14-9-11-17(3,12-10-14)16-8-6-7-15(5-2)13-16/h2,4,6-8,13H,9-12H2,1,3H3/b14-4-.
What are the key properties of 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene?
1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene has a molecular weight of 224.35 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylidene-1-methylcyclohexyl)-3-ethynylbenzene is sourced from PubChem (CID 143958247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).