(3-benzyl-2-oxocyclopent-3-en-1-yl) acetate

C14H14O3 — CID 25185939

IUPAC(3-benzyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCC(=O)OC1CC=C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H14O3/c1-10(15)17-13-8-7-12(14(13)16)9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3
InChIKeyDBFAJZOMOSBMJS-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.06
Rot. Bonds3

About (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate

(3-benzyl-2-oxocyclopent-3-en-1-yl) acetate (PubChem CID 25185939) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(3-benzyl-2-oxocyclopent-3-en-1-yl) acetate
PubChem CID25185939
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(3-benzyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCC(=O)OC1CC=C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H14O3/c1-10(15)17-13-8-7-12(14(13)16)9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3
InChIKeyDBFAJZOMOSBMJS-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
CID 22089000
ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
CID 10402769
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate (CID 25185939) is (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate is CC(=O)OC1CC=C(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is DBFAJZOMOSBMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-10(15)17-13-8-7-12(14(13)16)9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3.
What are the key properties of (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate?
(3-benzyl-2-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 230.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 25185939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).