prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate

C14H18O3 — CID 54294812

IUPACprop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
SMILESC#CCOC(=O)CC1CC(=O)CC1CC=CC
InChIInChI=1S/C14H18O3/c1-3-5-6-11-8-13(15)9-12(11)10-14(16)17-7-4-2/h2-3,5,11-12H,6-10H2,1H3
InChIKeySABCIUFKCFGSPR-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds5

About prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate

prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate (PubChem CID 54294812) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
PubChem CID54294812
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameprop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
SMILESC#CCOC(=O)CC1CC(=O)CC1CC=CC
InChIInChI=1S/C14H18O3/c1-3-5-6-11-8-13(15)9-12(11)10-14(16)17-7-4-2/h2-3,5,11-12H,6-10H2,1H3
InChIKeySABCIUFKCFGSPR-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetate
CID 66766577
2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 90747842
2-(2-hydroxyethoxy)ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 91224338
2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid
CID 67439900
2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate
CID 90978241
2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid
CID 91423751
prop-2-ynyl 2-formyloxyacetate
CID 54221202
methyl 2-(2-ethenyl-4-oxocyclopentyl)acetate
CID 14069897
prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate
CID 130742388
prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate
CID 11819630
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
The IUPAC name of prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate (CID 54294812) is prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate.
What is the SMILES notation for prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
The canonical SMILES for prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate is C#CCOC(=O)CC1CC(=O)CC1CC=CC.
What is the InChIKey of prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
The InChIKey is SABCIUFKCFGSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-5-6-11-8-13(15)9-12(11)10-14(16)17-7-4-2/h2-3,5,11-12H,6-10H2,1H3.
What are the key properties of prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate?
prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate has a molecular weight of 234.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate is sourced from PubChem (CID 54294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).