prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate

C11H12O3 — CID 166628231

IUPACprop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate
SMILESC#CCOC(=O)CCCCc1cc1=O
InChIInChI=1S/C11H12O3/c1-2-7-14-11(13)6-4-3-5-9-8-10(9)12/h1,8H,3-7H2
InChIKeyQGTRXSMRJGNVBE-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.81
Rot. Bonds6

About prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate

prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate (PubChem CID 166628231) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate.

Molecular Properties

Compound Nameprop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate
PubChem CID166628231
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameprop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate
SMILESC#CCOC(=O)CCCCc1cc1=O
InChIInChI=1S/C11H12O3/c1-2-7-14-11(13)6-4-3-5-9-8-10(9)12/h1,8H,3-7H2
InChIKeyQGTRXSMRJGNVBE-UHFFFAOYSA-N
XLogP0.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate?
The IUPAC name of prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate (CID 166628231) is prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate.
What is the SMILES notation for prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate?
The canonical SMILES for prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate is C#CCOC(=O)CCCCc1cc1=O.
What is the InChIKey of prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate?
The InChIKey is QGTRXSMRJGNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-7-14-11(13)6-4-3-5-9-8-10(9)12/h1,8H,3-7H2.
What are the key properties of prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate?
prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate has a molecular weight of 192.21 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-(3-oxocyclopropen-1-yl)pentanoate is sourced from PubChem (CID 166628231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).