7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C22H32O4 — CID 11955384

IUPAC7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)(C)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C22H32O4/c1-22(2,3)16-12-10-15(11-13-16)21-17(18(23)14-19(21)24)8-6-4-5-7-9-20(25)26/h10-13,17,19,21,24H,4-9,14H2,1-3H3,(H,25,26)/t17-,19+,21+/m0/s1
InChIKeyNQRVJJNFNBPWHN-FBBABVLZSA-N
MW360.49 g/mol
LogP4.44
Rot. Bonds8

About 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 11955384) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID11955384
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)(C)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C22H32O4/c1-22(2,3)16-12-10-15(11-13-16)21-17(18(23)14-19(21)24)8-6-4-5-7-9-20(25)26/h10-13,17,19,21,24H,4-9,14H2,1-3H3,(H,25,26)/t17-,19+,21+/m0/s1
InChIKeyNQRVJJNFNBPWHN-FBBABVLZSA-N
XLogP4.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.44
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 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 11955384) is 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CC(C)(C)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NQRVJJNFNBPWHN-FBBABVLZSA-N. The full InChI is InChI=1S/C22H32O4/c1-22(2,3)16-12-10-15(11-13-16)21-17(18(23)14-19(21)24)8-6-4-5-7-9-20(25)26/h10-13,17,19,21,24H,4-9,14H2,1-3H3,(H,25,26)/t17-,19+,21+/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 11955384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).