2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene

C14H14 — CID 162402012

IUPAC2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene
SMILESC(#C[C@@H]1CC=CCC1)c1ccccc1
InChIInChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-5,7-8,14H,6,9-10H2/t14-/m1/s1
InChIKeyWTAMNUBNLUPOFX-CQSZACIVSA-N
MW182.27 g/mol
LogP3.39
Rot. Bonds

About 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene

2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene (PubChem CID 162402012) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene.

Molecular Properties

Compound Name2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene
PubChem CID162402012
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene
SMILESC(#C[C@@H]1CC=CCC1)c1ccccc1
InChIInChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-5,7-8,14H,6,9-10H2/t14-/m1/s1
InChIKeyWTAMNUBNLUPOFX-CQSZACIVSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.39
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 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene?
The IUPAC name of 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene (CID 162402012) is 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene.
What is the SMILES notation for 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene?
The canonical SMILES for 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene is C(#C[C@@H]1CC=CCC1)c1ccccc1.
What is the InChIKey of 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene?
The InChIKey is WTAMNUBNLUPOFX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-5,7-8,14H,6,9-10H2/t14-/m1/s1.
What are the key properties of 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene?
2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene has a molecular weight of 182.27 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene is sourced from PubChem (CID 162402012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).