1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C12H22 — CID 21301826

IUPAC1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC(C)C2C(C)CC(C)C12
InChIInChI=1S/C12H22/c1-7-5-8(2)12-10(4)6-9(3)11(7)12/h7-12H,5-6H2,1-4H3
InChIKeyBQLXCWZMPJMYIN-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.57
Rot. Bonds

About 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 21301826) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID21301826
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC(C)C2C(C)CC(C)C12
InChIInChI=1S/C12H22/c1-7-5-8(2)12-10(4)6-9(3)11(7)12/h7-12H,5-6H2,1-4H3
InChIKeyBQLXCWZMPJMYIN-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-Dimethyl-3-(1-methylethyl)cyclopentane
CID 544190
1,1-Dicyclopentylethane
CID 301115
Octahydro-1-methylpentalene
CID 36099
Octahydropentalene
CID 136508
Octahydro-2-methylpentalene
CID 557010
Perhydrotriquinacene
CID 140280
1-(2-Octyldecyl)octahydropentalene
CID 298063
1,2-Dimethyl-3-ethylcyclopentane
CID 524809
Cyclopentane, 2-ethyl-1,4-dimethyl
CID 524810
1,2-Dicyclopentyl-propane
CID 57131610
Decahydro-4H-cyclopentacyclooctene
CID 549132
2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalene
CID 13419791

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 21301826) is 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CC1CC(C)C2C(C)CC(C)C12.
What is the InChIKey of 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is BQLXCWZMPJMYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-7-5-8(2)12-10(4)6-9(3)11(7)12/h7-12H,5-6H2,1-4H3.
What are the key properties of 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 166.31 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetramethyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 21301826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).