(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate

C12H14O2 — CID 57310100

IUPAC(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate
SMILESC#CC=CC1=CCCCC1OC(C)=O
InChIInChI=1S/C12H14O2/c1-3-4-7-11-8-5-6-9-12(11)14-10(2)13/h1,4,7-8,12H,5-6,9H2,2H3
InChIKeyJIJNZEMHZZDHDP-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.22
Rot. Bonds2

About (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate

(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate (PubChem CID 57310100) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate
PubChem CID57310100
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate
SMILESC#CC=CC1=CCCCC1OC(C)=O
InChIInChI=1S/C12H14O2/c1-3-4-7-11-8-5-6-9-12(11)14-10(2)13/h1,4,7-8,12H,5-6,9H2,2H3
InChIKeyJIJNZEMHZZDHDP-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.22
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 (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate (CID 57310100) is (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate is C#CC=CC1=CCCCC1OC(C)=O.
What is the InChIKey of (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate?
The InChIKey is JIJNZEMHZZDHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-7-11-8-5-6-9-12(11)14-10(2)13/h1,4,7-8,12H,5-6,9H2,2H3.
What are the key properties of (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate?
(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate has a molecular weight of 190.24 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 57310100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).