1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene

C20H32 — CID 162270743

IUPAC1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene
SMILESCCCCC1CC(CCC2CCCC2)C2C=CC=CC12
InChIInChI=1S/C20H32/c1-2-3-10-17-15-18(14-13-16-8-4-5-9-16)20-12-7-6-11-19(17)20/h6-7,11-12,16-20H,2-5,8-10,13-15H2,1H3
InChIKeyHMYSLMWQIKWRML-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.14
Rot. Bonds6

About 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene

1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 162270743) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID162270743
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene
SMILESCCCCC1CC(CCC2CCCC2)C2C=CC=CC12
InChIInChI=1S/C20H32/c1-2-3-10-17-15-18(14-13-16-8-4-5-9-16)20-12-7-6-11-19(17)20/h6-7,11-12,16-20H,2-5,8-10,13-15H2,1H3
InChIKeyHMYSLMWQIKWRML-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene (CID 162270743) is 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene is CCCCC1CC(CCC2CCCC2)C2C=CC=CC12.
What is the InChIKey of 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is HMYSLMWQIKWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-2-3-10-17-15-18(14-13-16-8-4-5-9-16)20-12-7-6-11-19(17)20/h6-7,11-12,16-20H,2-5,8-10,13-15H2,1H3.
What are the key properties of 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene?
1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 272.48 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-cyclopentylethyl)-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 162270743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).