7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid

C16H20O3 — CID 88641425

IUPAC7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid
SMILESCCCCC1C=CC(=O)C1=CC#CCCCC(=O)O
InChIInChI=1S/C16H20O3/c1-2-3-8-13-11-12-15(17)14(13)9-6-4-5-7-10-16(18)19/h9,11-13H,2-3,5,7-8,10H2,1H3,(H,18,19)
InChIKeyOTXWNLNTKIUUCV-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.12
Rot. Bonds6

About 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid

7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid (PubChem CID 88641425) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid.

Molecular Properties

Compound Name7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid
PubChem CID88641425
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid
SMILESCCCCC1C=CC(=O)C1=CC#CCCCC(=O)O
InChIInChI=1S/C16H20O3/c1-2-3-8-13-11-12-15(17)14(13)9-6-4-5-7-10-16(18)19/h9,11-13H,2-3,5,7-8,10H2,1H3,(H,18,19)
InChIKeyOTXWNLNTKIUUCV-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 70406047
(7E)-7-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10688281
7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid
CID 102354571
methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
hexadec-5-ynoic acid
CID 15958429
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
dodec-6-ynoic acid
CID 5312609
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
icosa-5,11,14-triynoic acid
CID 3082413

Frequently Asked Questions

What is the IUPAC name of 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid?
The IUPAC name of 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid (CID 88641425) is 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid.
What is the SMILES notation for 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid?
The canonical SMILES for 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid is CCCCC1C=CC(=O)C1=CC#CCCCC(=O)O.
What is the InChIKey of 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid?
The InChIKey is OTXWNLNTKIUUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-3-8-13-11-12-15(17)14(13)9-6-4-5-7-10-16(18)19/h9,11-13H,2-3,5,7-8,10H2,1H3,(H,18,19).
What are the key properties of 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid?
7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid is sourced from PubChem (CID 88641425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).