4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate

C18H19O3- — CID 8882550

IUPAC4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate
SMILESCCCCCC1=CC/C(=C\c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C18H20O3/c1-2-3-4-5-14-10-11-16(17(14)19)12-13-6-8-15(9-7-13)18(20)21/h6-10,12H,2-5,11H2,1H3,(H,20,21)/p-1/b16-12+
InChIKeyBEBLWGPJRYITOD-FOWTUZBSSA-M
MW283.35 g/mol
LogP2.91
Rot. Bonds6

About 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate

4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate (PubChem CID 8882550) has the molecular formula C18H19O3- and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate
PubChem CID8882550
Molecular FormulaC18H19O3-
Molecular Weight283.35 g/mol
Exact Mass283.13
IUPAC Name4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate
SMILESCCCCCC1=CC/C(=C\c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C18H20O3/c1-2-3-4-5-14-10-11-16(17(14)19)12-13-6-8-15(9-7-13)18(20)21/h6-10,12H,2-5,11H2,1H3,(H,20,21)/p-1/b16-12+
InChIKeyBEBLWGPJRYITOD-FOWTUZBSSA-M
XLogP2.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5E)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-pentylcyclopent-2-en-1-one
CID 8882672
(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one
CID 8882546
sodium 4-decylbenzoate
CID 68743346
CID 101297352
CID 101297352
sodium 3-pentylbenzoate
CID 169082106
3-octylbenzoate
CID 140615261
2-[(4-hexylphenyl)methylidene]cyclohexan-1-one
CID 68643084
dilithium;terephthalate
CID 14361651
4-methylbenzoate;tetrabutylazanium
CID 66598661
4-(pentylamino)benzoate
CID 53422656
lithium 3-butylbenzoate
CID 101299949
cadmium(2+);bis(4-propylbenzoate)
CID 101299923

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate?
The IUPAC name of 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate (CID 8882550) is 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate is CCCCCC1=CC/C(=C\c2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate?
The InChIKey is BEBLWGPJRYITOD-FOWTUZBSSA-M. The full InChI is InChI=1S/C18H20O3/c1-2-3-4-5-14-10-11-16(17(14)19)12-13-6-8-15(9-7-13)18(20)21/h6-10,12H,2-5,11H2,1H3,(H,20,21)/p-1/b16-12+.
What are the key properties of 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate?
4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate has a molecular weight of 283.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-oxo-3-pentylcyclopent-3-en-1-ylidene)methyl]benzoate is sourced from PubChem (CID 8882550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).