butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate

C11H14O4 — CID 15366922

IUPACbutyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\CC(=O)C=C1O
InChIInChI=1S/C11H14O4/c1-2-3-4-15-11(14)6-8-5-9(12)7-10(8)13/h6-7,13H,2-5H2,1H3/b8-6+
InChIKeyKDHUOYROUAJROE-SOFGYWHQSA-N
MW210.23 g/mol
LogP1.67
Rot. Bonds4

About butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate

butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate (PubChem CID 15366922) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namebutyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate
PubChem CID15366922
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namebutyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\CC(=O)C=C1O
InChIInChI=1S/C11H14O4/c1-2-3-4-15-11(14)6-8-5-9(12)7-10(8)13/h6-7,13H,2-5H2,1H3/b8-6+
InChIKeyKDHUOYROUAJROE-SOFGYWHQSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Scirpyrone K
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Aspergone A
CID 156581208
Piterrione A
CID 170989534
Piterrione B
CID 170989535
4-Hydroxy-3-(2-oxopropyl)pyran-2-one
CID 91216376
Ethyl 3,4-dihydroxy-2,7-dimethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
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Methyl 2-(5-hydroxy-2-oxopyran-4-yl)acetate
CID 90959815
diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate
CID 101444610
dimethyl (5Z)-5-(1-hydroxyethylidene)-3-methylcyclopenta-1,3-diene-1,2-dicarboxylate
CID 121013955
3-(-3-(-5-(2-Oxopropylidene)-2,5-dihydrofuran-2-yl)allyl)hexa-3,5-dienoic acid
CID 145864375
(2Z,6E,8Z)-6-methyl-8-(3-methyl-5-oxofuran-2-ylidene)-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid
CID 154812469

Frequently Asked Questions

What is the IUPAC name of butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate?
The IUPAC name of butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate (CID 15366922) is butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate is CCCCOC(=O)/C=C1\CC(=O)C=C1O.
What is the InChIKey of butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate?
The InChIKey is KDHUOYROUAJROE-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-3-4-15-11(14)6-8-5-9(12)7-10(8)13/h6-7,13H,2-5H2,1H3/b8-6+.
What are the key properties of butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate?
butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate has a molecular weight of 210.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E)-2-(2-hydroxy-4-oxocyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 15366922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).