2-butyl-3,4-dimethylbicyclo[3.1.0]hexane

C12H22 — CID 123902108

IUPAC2-butyl-3,4-dimethylbicyclo[3.1.0]hexane
SMILESCCCCC1C(C)C(C)C2CC12
InChIInChI=1S/C12H22/c1-4-5-6-10-8(2)9(3)11-7-12(10)11/h8-12H,4-7H2,1-3H3
InChIKeyDFIQAGBALFTDFJ-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.71
Rot. Bonds3

About 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane

2-butyl-3,4-dimethylbicyclo[3.1.0]hexane (PubChem CID 123902108) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-butyl-3,4-dimethylbicyclo[3.1.0]hexane
PubChem CID123902108
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2-butyl-3,4-dimethylbicyclo[3.1.0]hexane
SMILESCCCCC1C(C)C(C)C2CC12
InChIInChI=1S/C12H22/c1-4-5-6-10-8(2)9(3)11-7-12(10)11/h8-12H,4-7H2,1-3H3
InChIKeyDFIQAGBALFTDFJ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-methyl-2,4-dipropylbicyclo[3.1.0]hexane
CID 21354381
2-decylbicyclo[1.1.0]butane
CID 123632675
1,2-dimethyl-3-pentylcyclopropane
CID 524654
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
1,2-dimethyl-3-pentylcyclopropane;ethane
CID 143707793
2,4,5,6-tetramethyl-3-propyl-1,1a,2,2a,3,4,5,5a,6,6a-decahydrocyclopropa[f]indene
CID 59917128
4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052626
(3R,5R,6S)-2-ethyl-3,5,6-trimethylbicyclo[2.2.1]heptane
CID 159924784
1-heptyl-2,3,4,5-tetramethylcyclopentane
CID 59076832
1,3-dimethyl-2-pentylcyclobutane
CID 91222798
2-butyl-1,3-dimethyl-4-propan-2-ylcyclopentane
CID 123619623
9-ethyl-4-methyl-5-pentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052624

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane?
The IUPAC name of 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane (CID 123902108) is 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane.
What is the SMILES notation for 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane?
The canonical SMILES for 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane is CCCCC1C(C)C(C)C2CC12.
What is the InChIKey of 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane?
The InChIKey is DFIQAGBALFTDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-4-5-6-10-8(2)9(3)11-7-12(10)11/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane?
2-butyl-3,4-dimethylbicyclo[3.1.0]hexane has a molecular weight of 166.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-dimethylbicyclo[3.1.0]hexane is sourced from PubChem (CID 123902108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).