cyclohept-2-en-6-yn-1-yl acetate

C9H10O2 — CID 101391420

IUPACcyclohept-2-en-6-yn-1-yl acetate
SMILESCC(=O)OC1C#CCCC=C1
InChIInChI=1S/C9H10O2/c1-8(10)11-9-6-4-2-3-5-7-9/h4,6,9H,2-3H2,1H3
InChIKeyIPICAGYKVMSLSZ-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.27
Rot. Bonds1

About cyclohept-2-en-6-yn-1-yl acetate

cyclohept-2-en-6-yn-1-yl acetate (PubChem CID 101391420) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is cyclohept-2-en-6-yn-1-yl acetate.

Molecular Properties

Compound Namecyclohept-2-en-6-yn-1-yl acetate
PubChem CID101391420
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namecyclohept-2-en-6-yn-1-yl acetate
SMILESCC(=O)OC1C#CCCC=C1
InChIInChI=1S/C9H10O2/c1-8(10)11-9-6-4-2-3-5-7-9/h4,6,9H,2-3H2,1H3
InChIKeyIPICAGYKVMSLSZ-UHFFFAOYSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclohept-2-en-6-yn-1-yl acetate?
The IUPAC name of cyclohept-2-en-6-yn-1-yl acetate (CID 101391420) is cyclohept-2-en-6-yn-1-yl acetate.
What is the SMILES notation for cyclohept-2-en-6-yn-1-yl acetate?
The canonical SMILES for cyclohept-2-en-6-yn-1-yl acetate is CC(=O)OC1C#CCCC=C1.
What is the InChIKey of cyclohept-2-en-6-yn-1-yl acetate?
The InChIKey is IPICAGYKVMSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-8(10)11-9-6-4-2-3-5-7-9/h4,6,9H,2-3H2,1H3.
What are the key properties of cyclohept-2-en-6-yn-1-yl acetate?
cyclohept-2-en-6-yn-1-yl acetate has a molecular weight of 150.18 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-en-6-yn-1-yl acetate is sourced from PubChem (CID 101391420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).