butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane

C37H96 — CID 160670353

IUPACbutane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane
SMILESC.C.C.C.C.CCC(C)(C)C.CCC(C)C.CCCC.CCCC(C)C.CCCCC.CCCCCC
InChIInChI=1S/3C6H14.2C5H12.C4H10.5CH4/c1-5-6(2,3)4;1-4-5-6(2)3;1-3-5-6-4-2;1-4-5(2)3;1-3-5-4-2;1-3-4-2;;;;;/h5H2,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;5*1H4
InChIKeyRMVRNJBKSLAUBB-UHFFFAOYSA-N
MW541.18 g/mol
LogP16.71
Rot. Bonds9

About butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane

butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane (PubChem CID 160670353) has the molecular formula C37H96 and a molecular weight of 541.18 g/mol. Its IUPAC name is butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane.

Molecular Properties

Compound Namebutane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane
PubChem CID160670353
Molecular FormulaC37H96
Molecular Weight541.18 g/mol
Exact Mass540.75
IUPAC Namebutane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane
SMILESC.C.C.C.C.CCC(C)(C)C.CCC(C)C.CCCC.CCCC(C)C.CCCCC.CCCCCC
InChIInChI=1S/3C6H14.2C5H12.C4H10.5CH4/c1-5-6(2,3)4;1-4-5-6(2)3;1-3-5-6-4-2;1-4-5(2)3;1-3-5-4-2;1-3-4-2;;;;;/h5H2,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;5*1H4
InChIKeyRMVRNJBKSLAUBB-UHFFFAOYSA-N
XLogP16.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylbutane;2-methylbutane;pentane
CID 158103656
hexane;2-methylpentane
CID 19835603
ethane;2-methylpentane;pentane;propane
CID 142044971
methane;2-methylbutane;2-methylhexane
CID 167665387
hexane;2-methylbutane;2-methylpropane;pentane
CID 160929547
butane;bis(2,2-dimethylbutane);bis(2-methylbutane);bis(2-methylpentane);bis(1,1,1-trifluorobutane);bis(1,1,1-trifluoro-2-methylbutane)
CID 161063659
2-methylbutane;2-methyltridecane
CID 54106775
butane;2,2-dimethylpropane;ethane;methane;2-methylbutane;3-methylpentane;2-methylpropane;pentane;propane
CID 161338456
methane;2-methylpentane;propane
CID 161026516
ethane;methane;bis(2-methylpentane)
CID 142143156
2-methylpentane
CID 7892
2,2-dimethylpropane;ethane;2-methylheptane
CID 143493212

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane?
The IUPAC name of butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane (CID 160670353) is butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane.
What is the SMILES notation for butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane?
The canonical SMILES for butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane is C.C.C.C.C.CCC(C)(C)C.CCC(C)C.CCCC.CCCC(C)C.CCCCC.CCCCCC.
What is the InChIKey of butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane?
The InChIKey is RMVRNJBKSLAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H14.2C5H12.C4H10.5CH4/c1-5-6(2,3)4;1-4-5-6(2)3;1-3-5-6-4-2;1-4-5(2)3;1-3-5-4-2;1-3-4-2;;;;;/h5H2,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;5*1H4.
What are the key properties of butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane?
butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane has a molecular weight of 541.18 g/mol, XLogP of 16.71, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethylbutane;hexane;methane;2-methylbutane;2-methylpentane;pentane is sourced from PubChem (CID 160670353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).