4-(cyclohexen-1-yl)but-3-yn-2-yl acetate

C12H16O2 — CID 585074

IUPAC4-(cyclohexen-1-yl)but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#CC1=CCCCC1
InChIInChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h6,10H,3-5,7H2,1-2H3
InChIKeyHWUVWTVJCIZTMA-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds1

About 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate

4-(cyclohexen-1-yl)but-3-yn-2-yl acetate (PubChem CID 585074) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)but-3-yn-2-yl acetate
PubChem CID585074
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-(cyclohexen-1-yl)but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#CC1=CCCCC1
InChIInChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h6,10H,3-5,7H2,1-2H3
InChIKeyHWUVWTVJCIZTMA-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate?
The IUPAC name of 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate (CID 585074) is 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate.
What is the SMILES notation for 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate?
The canonical SMILES for 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate is CC(=O)OC(C)C#CC1=CCCCC1.
What is the InChIKey of 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate?
The InChIKey is HWUVWTVJCIZTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate?
4-(cyclohexen-1-yl)but-3-yn-2-yl acetate has a molecular weight of 192.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate is sourced from PubChem (CID 585074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).