3-butyl-6-methylbicyclo[3.1.1]heptane

C12H22 — CID 147909490

IUPAC3-butyl-6-methylbicyclo[3.1.1]heptane
SMILESCCCCC1CC2CC(C1)C2C
InChIInChI=1S/C12H22/c1-3-4-5-10-6-11-8-12(7-10)9(11)2/h9-12H,3-8H2,1-2H3
InChIKeyIFVDNPMGTYSTFL-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds3

About 3-butyl-6-methylbicyclo[3.1.1]heptane

3-butyl-6-methylbicyclo[3.1.1]heptane (PubChem CID 147909490) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-butyl-6-methylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-butyl-6-methylbicyclo[3.1.1]heptane
PubChem CID147909490
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3-butyl-6-methylbicyclo[3.1.1]heptane
SMILESCCCCC1CC2CC(C1)C2C
InChIInChI=1S/C12H22/c1-3-4-5-10-6-11-8-12(7-10)9(11)2/h9-12H,3-8H2,1-2H3
InChIKeyIFVDNPMGTYSTFL-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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

5-butyl-1,2,3-trimethylcyclohexane
CID 91035844
3-hexylbicyclo[3.1.0]hexane
CID 142241638
1-butyl-3,5-dipropylcyclohexane
CID 145132341
1-(bromomethyl)-3-butylcyclobutane
CID 86245492
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 70454015
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
N-[(3-butylcyclobutyl)methyl]butan-1-amine
CID 97034533
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
3-butyl-8-azabicyclo[3.2.1]octane
CID 68907966
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methylbicyclo[3.1.1]heptane?
The IUPAC name of 3-butyl-6-methylbicyclo[3.1.1]heptane (CID 147909490) is 3-butyl-6-methylbicyclo[3.1.1]heptane.
What is the SMILES notation for 3-butyl-6-methylbicyclo[3.1.1]heptane?
The canonical SMILES for 3-butyl-6-methylbicyclo[3.1.1]heptane is CCCCC1CC2CC(C1)C2C.
What is the InChIKey of 3-butyl-6-methylbicyclo[3.1.1]heptane?
The InChIKey is IFVDNPMGTYSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-3-4-5-10-6-11-8-12(7-10)9(11)2/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-butyl-6-methylbicyclo[3.1.1]heptane?
3-butyl-6-methylbicyclo[3.1.1]heptane has a molecular weight of 166.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methylbicyclo[3.1.1]heptane is sourced from PubChem (CID 147909490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).