(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid

C22H32O4 — CID 88827174

IUPAC(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
SMILESC#CC(O)(/C=C\C/C=C/CCC(C(=O)O)[C@H]1CCCC1=O)CCCCC
InChIInChI=1S/C22H32O4/c1-3-5-10-16-22(26,4-2)17-11-8-6-7-9-13-19(21(24)25)18-14-12-15-20(18)23/h2,6-7,11,17-19,26H,3,5,8-10,12-16H2,1H3,(H,24,25)/b7-6+,17-11-/t18-,19?,22?/m1/s1
InChIKeyWDUBOUZIFLCWOX-AVISGYMHSA-N
MW360.49 g/mol
LogP4.28
Rot. Bonds12

About (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid

(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid (PubChem CID 88827174) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid.

Molecular Properties

Compound Name(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
PubChem CID88827174
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
SMILESC#CC(O)(/C=C\C/C=C/CCC(C(=O)O)[C@H]1CCCC1=O)CCCCC
InChIInChI=1S/C22H32O4/c1-3-5-10-16-22(26,4-2)17-11-8-6-7-9-13-19(21(24)25)18-14-12-15-20(18)23/h2,6-7,11,17-19,26H,3,5,8-10,12-16H2,1H3,(H,24,25)/b7-6+,17-11-/t18-,19?,22?/m1/s1
InChIKeyWDUBOUZIFLCWOX-AVISGYMHSA-N
XLogP4.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
CID 70626998
(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57053394
(2S)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57214786
(2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 70626752
(2R,5E,8Z,10S)-10-ethynyl-2,10-dihydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88816820
methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
CID 57211721
(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
CID 57141080
(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
CID 57083242
(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70624733
(16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid
CID 174995877
(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one
CID 76967590
2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70624947

Frequently Asked Questions

What is the IUPAC name of (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
The IUPAC name of (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid (CID 88827174) is (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid.
What is the SMILES notation for (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
The canonical SMILES for (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid is C#CC(O)(/C=C\C/C=C/CCC(C(=O)O)[C@H]1CCCC1=O)CCCCC.
What is the InChIKey of (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
The InChIKey is WDUBOUZIFLCWOX-AVISGYMHSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-5-10-16-22(26,4-2)17-11-8-6-7-9-13-19(21(24)25)18-14-12-15-20(18)23/h2,6-7,11,17-19,26H,3,5,8-10,12-16H2,1H3,(H,24,25)/b7-6+,17-11-/t18-,19?,22?/m1/s1.
What are the key properties of (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid is sourced from PubChem (CID 88827174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).