2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid

C21H38O4 — CID 22798414

IUPAC2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)[C@@H]1C(=O)C[C@@H](C)[C@@H]1CC[C@@H](O)CCCCC
InChIInChI=1S/C21H38O4/c1-4-6-8-10-16(22)12-13-17-15(3)14-19(23)20(17)18(21(24)25)11-9-7-5-2/h15-18,20,22H,4-14H2,1-3H3,(H,24,25)/t15-,16+,17+,18?,20-/m1/s1
InChIKeyQTRCZBLUBYXTBC-JUZYPYDESA-N
MW354.53 g/mol
LogP4.83
Rot. Bonds13

About 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid

2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 22798414) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
PubChem CID22798414
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(C(=O)O)[C@@H]1C(=O)C[C@@H](C)[C@@H]1CC[C@@H](O)CCCCC
InChIInChI=1S/C21H38O4/c1-4-6-8-10-16(22)12-13-17-15(3)14-19(23)20(17)18(21(24)25)11-9-7-5-2/h15-18,20,22H,4-14H2,1-3H3,(H,24,25)/t15-,16+,17+,18?,20-/m1/s1
InChIKeyQTRCZBLUBYXTBC-JUZYPYDESA-N
XLogP4.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid (CID 22798414) is 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid is CCCCCC(C(=O)O)[C@@H]1C(=O)C[C@@H](C)[C@@H]1CC[C@@H](O)CCCCC.
What is the InChIKey of 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is QTRCZBLUBYXTBC-JUZYPYDESA-N. The full InChI is InChI=1S/C21H38O4/c1-4-6-8-10-16(22)12-13-17-15(3)14-19(23)20(17)18(21(24)25)11-9-7-5-2/h15-18,20,22H,4-14H2,1-3H3,(H,24,25)/t15-,16+,17+,18?,20-/m1/s1.
What are the key properties of 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 354.53 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-2-[(3S)-3-hydroxyoctyl]-3-methyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22798414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).