1-(cyclohexen-1-yl)-2-ethynylbenzene

C14H14 — CID 175141580

IUPAC1-(cyclohexen-1-yl)-2-ethynylbenzene
SMILESC#Cc1ccccc1C1=CCCCC1
InChIInChI=1S/C14H14/c1-2-12-8-6-7-11-14(12)13-9-4-3-5-10-13/h1,6-9,11H,3-5,10H2
InChIKeyVABZUMASHDPQSD-UHFFFAOYSA-N
MW182.27 g/mol
LogP3.63
Rot. Bonds1

About 1-(cyclohexen-1-yl)-2-ethynylbenzene

1-(cyclohexen-1-yl)-2-ethynylbenzene (PubChem CID 175141580) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-2-ethynylbenzene.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-2-ethynylbenzene
PubChem CID175141580
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name1-(cyclohexen-1-yl)-2-ethynylbenzene
SMILESC#Cc1ccccc1C1=CCCCC1
InChIInChI=1S/C14H14/c1-2-12-8-6-7-11-14(12)13-9-4-3-5-10-13/h1,6-9,11H,3-5,10H2
InChIKeyVABZUMASHDPQSD-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.63
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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-2-ethynylbenzene?
The IUPAC name of 1-(cyclohexen-1-yl)-2-ethynylbenzene (CID 175141580) is 1-(cyclohexen-1-yl)-2-ethynylbenzene.
What is the SMILES notation for 1-(cyclohexen-1-yl)-2-ethynylbenzene?
The canonical SMILES for 1-(cyclohexen-1-yl)-2-ethynylbenzene is C#Cc1ccccc1C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-2-ethynylbenzene?
The InChIKey is VABZUMASHDPQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14/c1-2-12-8-6-7-11-14(12)13-9-4-3-5-10-13/h1,6-9,11H,3-5,10H2.
What are the key properties of 1-(cyclohexen-1-yl)-2-ethynylbenzene?
1-(cyclohexen-1-yl)-2-ethynylbenzene has a molecular weight of 182.27 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-2-ethynylbenzene is sourced from PubChem (CID 175141580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).