1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C12H22 — CID 22091564

IUPAC1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCC1CCC2C(C)CCCC12
InChIInChI=1S/C12H22/c1-3-10-7-8-11-9(2)5-4-6-12(10)11/h9-12H,3-8H2,1-2H3
InChIKeyIEGOBVNVEIUPIL-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds1

About 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 22091564) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID22091564
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCC1CCC2C(C)CCCC12
InChIInChI=1S/C12H22/c1-3-10-7-8-11-9(2)5-4-6-12(10)11/h9-12H,3-8H2,1-2H3
InChIKeyIEGOBVNVEIUPIL-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

rel-(3aR,7aS)-Octahydro-1H-indene
CID 643587
Perhydrofluorene
CID 21972
Acenaphthylene, dodecahydro-
CID 102215
Hydrindane
CID 10325
trans-Hydrindane
CID 638055
Norbornane, 2-isobutyl-
CID 565405
1H-Indene, octahydro-1,1,2,3,3-pentamethyl-
CID 118537
Bicyclo(2.2.1)heptane, 2-ethyl-
CID 137449
2,3-Dimethylbicyclo(2.2.1)heptane
CID 140711
5-Butyl-6-hexyloctahydro-1H-indene
CID 535091
(S,S)-hydrindane
CID 643588
1H-Indene, octahydro-2,2,4,4,7,7-hexamethyl-, trans-
CID 41207

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 22091564) is 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCC1CCC2C(C)CCCC12.
What is the InChIKey of 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is IEGOBVNVEIUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-3-10-7-8-11-9(2)5-4-6-12(10)11/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 166.31 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 22091564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).