8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid

C22H32O4 — CID 57255641

IUPAC8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
SMILESCCCCCCC(=O)C=CC1CCC(=O)C1CC#CCCCCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-4-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-5-7-10-13-22(25)26/h14,16,18,20H,2-5,7-8,10-13,15,17H2,1H3,(H,25,26)
InChIKeyKBHATLYZRPNJRA-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.72
Rot. Bonds12

About 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid

8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid (PubChem CID 57255641) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid.

Molecular Properties

Compound Name8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
PubChem CID57255641
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
SMILESCCCCCCC(=O)C=CC1CCC(=O)C1CC#CCCCCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-4-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-5-7-10-13-22(25)26/h14,16,18,20H,2-5,7-8,10-13,15,17H2,1H3,(H,25,26)
InChIKeyKBHATLYZRPNJRA-UHFFFAOYSA-N
XLogP4.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
CID 57257405
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
CID 21312602
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dotriacont-13-ynoic acid
CID 16654690
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
octadeca-9,12-diynoic acid
CID 1931
dodec-6-ynoic acid
CID 5312609
octadeca-6,9,12-triynoic acid
CID 5312682
hexadec-5-ynoic acid
CID 15958429

Frequently Asked Questions

What is the IUPAC name of 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid?
The IUPAC name of 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid (CID 57255641) is 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid.
What is the SMILES notation for 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid?
The canonical SMILES for 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid is CCCCCCC(=O)C=CC1CCC(=O)C1CC#CCCCCC(=O)O.
What is the InChIKey of 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid?
The InChIKey is KBHATLYZRPNJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-4-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-5-7-10-13-22(25)26/h14,16,18,20H,2-5,7-8,10-13,15,17H2,1H3,(H,25,26).
What are the key properties of 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid?
8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid is sourced from PubChem (CID 57255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).