4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one

C22H30O3 — CID 58180357

IUPAC4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one
SMILESCCCCCC[C@H]1C(O)CC(=O)[C@@H]1CCc1cccc2c1CCC2=O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-8-18-19(22(25)14-21(18)24)11-10-15-7-6-9-17-16(15)12-13-20(17)23/h6-7,9,18-19,21,24H,2-5,8,10-14H2,1H3/t18-,19-,21?/m1/s1
InChIKeyBRYGOBQTFKKPFK-AQFHOAJTSA-N
MW342.48 g/mol
LogP4.28
Rot. Bonds8

About 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one

4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one (PubChem CID 58180357) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one
PubChem CID58180357
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one
SMILESCCCCCC[C@H]1C(O)CC(=O)[C@@H]1CCc1cccc2c1CCC2=O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-8-18-19(22(25)14-21(18)24)11-10-15-7-6-9-17-16(15)12-13-20(17)23/h6-7,9,18-19,21,24H,2-5,8,10-14H2,1H3/t18-,19-,21?/m1/s1
InChIKeyBRYGOBQTFKKPFK-AQFHOAJTSA-N
XLogP4.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one (CID 58180357) is 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one is CCCCCC[C@H]1C(O)CC(=O)[C@@H]1CCc1cccc2c1CCC2=O.
What is the InChIKey of 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one?
The InChIKey is BRYGOBQTFKKPFK-AQFHOAJTSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-4-5-8-18-19(22(25)14-21(18)24)11-10-15-7-6-9-17-16(15)12-13-20(17)23/h6-7,9,18-19,21,24H,2-5,8,10-14H2,1H3/t18-,19-,21?/m1/s1.
What are the key properties of 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one?
4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one has a molecular weight of 342.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 58180357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).