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

C21H34O4 — CID 57053394

IUPAC(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
SMILESCCCCCC(C)(O)C=CCC=CCC[C@H](C(=O)O)[C@H]1CCCC1=O
InChIInChI=1S/C21H34O4/c1-3-4-9-15-21(2,25)16-10-7-5-6-8-12-18(20(23)24)17-13-11-14-19(17)22/h5-6,10,16-18,25H,3-4,7-9,11-15H2,1-2H3,(H,23,24)/t17-,18+,21?/m1/s1
InChIKeyKANPREIQLJVDRV-IZKAZRHKSA-N
MW350.50 g/mol
LogP4.67
Rot. Bonds12

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

(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid (PubChem CID 57053394) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid.

Molecular Properties

Compound Name(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
PubChem CID57053394
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
SMILESCCCCCC(C)(O)C=CCC=CCC[C@H](C(=O)O)[C@H]1CCCC1=O
InChIInChI=1S/C21H34O4/c1-3-4-9-15-21(2,25)16-10-7-5-6-8-12-18(20(23)24)17-13-11-14-19(17)22/h5-6,10,16-18,25H,3-4,7-9,11-15H2,1-2H3,(H,23,24)/t17-,18+,21?/m1/s1
InChIKeyKANPREIQLJVDRV-IZKAZRHKSA-N
XLogP4.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.67
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'}

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Related Compounds

(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88827174
(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
(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
CID 70626998
methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
CID 57211721
(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
CID 57083242
(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
CID 57141080
(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70624733
(2R,5E,8Z,10S)-10-ethynyl-2,10-dihydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88816820
2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70624947
5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid
CID 70624946
(16Z,19Z)-7-hydroxy-7-[(9Z,12Z)-octadeca-9,12-dienyl]-2-pyrrolidin-1-ylpentacosa-16,19-dienoic acid
CID 174995877

Frequently Asked Questions

What is the IUPAC name of (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
The IUPAC name of (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid (CID 57053394) is (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid.
What is the SMILES notation for (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
The canonical SMILES for (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid is CCCCCC(C)(O)C=CCC=CCC[C@H](C(=O)O)[C@H]1CCCC1=O.
What is the InChIKey of (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
The InChIKey is KANPREIQLJVDRV-IZKAZRHKSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-9-15-21(2,25)16-10-7-5-6-8-12-18(20(23)24)17-13-11-14-19(17)22/h5-6,10,16-18,25H,3-4,7-9,11-15H2,1-2H3,(H,23,24)/t17-,18+,21?/m1/s1.
What are the key properties of (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid?
(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid is sourced from PubChem (CID 57053394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).