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

C26H36Cl2O3 — CID 155741408

IUPAC8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCCCCCC=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C26H36Cl2O3/c1-2-3-14-26(20-12-8-9-13-20)18-19-17-21(23(27)24(28)22(19)25(26)30)31-16-11-7-5-4-6-10-15-29/h15,17,20H,2-14,16,18H2,1H3
InChIKeyRQDXAOQMVLVKCL-UHFFFAOYSA-N
MW467.48 g/mol
LogP8.02
Rot. Bonds13

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

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal (PubChem CID 155741408) has the molecular formula C26H36Cl2O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal.

Molecular Properties

Compound Name8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
PubChem CID155741408
Molecular FormulaC26H36Cl2O3
Molecular Weight467.48 g/mol
Exact Mass466.20
IUPAC Name8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCCCCCC=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C26H36Cl2O3/c1-2-3-14-26(20-12-8-9-13-20)18-19-17-21(23(27)24(28)22(19)25(26)30)31-16-11-7-5-4-6-10-15-29/h15,17,20H,2-14,16,18H2,1H3
InChIKeyRQDXAOQMVLVKCL-UHFFFAOYSA-N
XLogP8.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
CID 167618327
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal
CID 155741407
4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile
CID 69251918
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
CID 90775773
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione
CID 54325978
3-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-hydroxy-1,3-dihydroinden-5-yl)oxy]cyclobutane-1-carboxylic acid
CID 155412531
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
CID 155412045
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567

Frequently Asked Questions

What is the IUPAC name of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal?
The IUPAC name of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal (CID 155741408) is 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal.
What is the SMILES notation for 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal?
The canonical SMILES for 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal is CCCCC1(C2CCCC2)Cc2cc(OCCCCCCCC=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]octanal?
The InChIKey is RQDXAOQMVLVKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2O3/c1-2-3-14-26(20-12-8-9-13-20)18-19-17-21(23(27)24(28)22(19)25(26)30)31-16-11-7-5-4-6-10-15-29/h15,17,20H,2-14,16,18H2,1H3.
What are the key properties of 8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal?
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal has a molecular weight of 467.48 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 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]octanal is sourced from PubChem (CID 155741408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).