[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate

C12H14O5 — CID 46192636

IUPAC[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
SMILESC/C=C/C1=CC(=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H14O5/c1-4-5-9-6-10(15)12(17-8(3)14)11(9)16-7(2)13/h4-6,11-12H,1-3H3/b5-4+
InChIKeySJZZHELEKZVTPC-SNAWJCMRSA-N
MW238.24 g/mol
LogP0.94
Rot. Bonds3

About [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate

[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate (PubChem CID 46192636) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
PubChem CID46192636
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
SMILESC/C=C/C1=CC(=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H14O5/c1-4-5-9-6-10(15)12(17-8(3)14)11(9)16-7(2)13/h4-6,11-12H,1-3H3/b5-4+
InChIKeySJZZHELEKZVTPC-SNAWJCMRSA-N
XLogP0.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diacetyldihydroterrein
CID 11746725
[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 10879166
methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 162966475
methyl (2Z,4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 163195531
5-[(Z)-1-carboxylatobut-1-enoxy]-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 72200492
methyl (2Z,4E)-6(acetyloxy)-5-formyl-7-oxoocta-2,4-dienoate
CID 54589667
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
8-Epoxygeranyl acetate
CID 129820489
Rac-methyl 5-(2-methoxy-2-oxoethoxy)cyclohexa-1,3-diene-1-carboxylate
CID 132281639
(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 134895890
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
methyl (2Z,4E)-6-acetyloxy-5-ormyl-7-oxoocta-2,4-dienoate
CID 169491873

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate (CID 46192636) is [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate is C/C=C/C1=CC(=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate?
The InChIKey is SJZZHELEKZVTPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-5-9-6-10(15)12(17-8(3)14)11(9)16-7(2)13/h4-6,11-12H,1-3H3/b5-4+.
What are the key properties of [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate?
[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate has a molecular weight of 238.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 46192636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).