8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid

C26H36Cl2O4 — CID 155412246

IUPAC8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCCCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C26H36Cl2O4/c1-2-3-14-26(19-11-8-9-12-19)17-18-16-20(23(27)24(28)22(18)25(26)31)32-15-10-6-4-5-7-13-21(29)30/h16,19H,2-15,17H2,1H3,(H,29,30)
InChIKeyUMOFYHONVOBXAC-UHFFFAOYSA-N
MW483.48 g/mol
LogP7.90
Rot. Bonds13

About 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid (PubChem CID 155412246) has the molecular formula C26H36Cl2O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid.

Molecular Properties

Compound Name8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
PubChem CID155412246
Molecular FormulaC26H36Cl2O4
Molecular Weight483.48 g/mol
Exact Mass482.20
IUPAC Name8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCCCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C26H36Cl2O4/c1-2-3-14-26(19-11-8-9-12-19)17-18-16-20(23(27)24(28)22(18)25(26)31)32-15-10-6-4-5-7-13-21(29)30/h16,19H,2-15,17H2,1H3,(H,29,30)
InChIKeyUMOFYHONVOBXAC-UHFFFAOYSA-N
XLogP7.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid with MolForge

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Related Compounds

6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
CID 155741408
2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
CID 167618327
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
CID 90775773
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
CID 155412045
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
CID 155412531
cyclobutanone;undecanoic acid
CID 53445946
2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
CID 11649618

Frequently Asked Questions

What is the IUPAC name of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid?
The IUPAC name of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid (CID 155412246) is 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid.
What is the SMILES notation for 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid?
The canonical SMILES for 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid is CCCCC1(C2CCCC2)Cc2cc(OCCCCCCCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid?
The InChIKey is UMOFYHONVOBXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2O4/c1-2-3-14-26(19-11-8-9-12-19)17-18-16-20(23(27)24(28)22(18)25(26)31)32-15-10-6-4-5-7-13-21(29)30/h16,19H,2-15,17H2,1H3,(H,29,30).
What are the key properties of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid?
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid has a molecular weight of 483.48 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid is sourced from PubChem (CID 155412246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).