2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid

C89H202O3S — CID 161049519

IUPAC2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.CCC(C)C.CCCC(C)C.CCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCC(C)C.CCCCCC(C)C.CCCCCCC(C)C.CCCCCCC(C)C.CCCCCCCC(C)C.CCCCCCCC(C)C
InChIInChI=1S/2C10H22.2C9H20.2C8H18.2C7H16.2C6H14.C5H12.C4H10O3S/c2*1-4-5-6-7-8-9-10(2)3;2*1-4-5-6-7-8-9(2)3;2*1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;2*1-4-5-6(2)3;1-4-5(2)3;1-4(2)3-8(5,6)7/h2*10H,4-9H2,1-3H3;2*9H,4-8H2,1-3H3;2*8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3;5H,4H2,1-3H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyUBYFYHZOQXULOD-UHFFFAOYSA-N
MW1352.66 g/mol
LogP34.81
Rot. Bonds43

About 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid

2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid (PubChem CID 161049519) has the molecular formula C89H202O3S and a molecular weight of 1352.66 g/mol. Its IUPAC name is 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid
PubChem CID161049519
Molecular FormulaC89H202O3S
Molecular Weight1352.66 g/mol
Exact Mass1351.54
IUPAC Name2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.CCC(C)C.CCCC(C)C.CCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCC(C)C.CCCCCC(C)C.CCCCCCC(C)C.CCCCCCC(C)C.CCCCCCCC(C)C.CCCCCCCC(C)C
InChIInChI=1S/2C10H22.2C9H20.2C8H18.2C7H16.2C6H14.C5H12.C4H10O3S/c2*1-4-5-6-7-8-9-10(2)3;2*1-4-5-6-7-8-9(2)3;2*1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;2*1-4-5-6(2)3;1-4-5(2)3;1-4(2)3-8(5,6)7/h2*10H,4-9H2,1-3H3;2*9H,4-8H2,1-3H3;2*8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3;5H,4H2,1-3H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyUBYFYHZOQXULOD-UHFFFAOYSA-N
XLogP34.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.66
LogP ≤ 534.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 161374900
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CID 121405460
2,3-dimethylhexane;2,5-dimethylhexane;2-methylbutane;2-methylheptane;2-methylhexane;2-methyloctane;2-methylpentane
CID 161353303
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
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CID 14275207
2-methyloctacosane
CID 519147
2-decyldodecane-1-sulfonic acid
CID 152683852
2-methylnonadecane;propan-2-one
CID 141405407
hydroxylamine;2-methylnonadecane
CID 87902402
alumane;2-methyldecane
CID 174844655

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid (CID 161049519) is 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid is CC(C)CS(=O)(=O)O.CCC(C)C.CCCC(C)C.CCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCC(C)C.CCCCCC(C)C.CCCCCCC(C)C.CCCCCCC(C)C.CCCCCCCC(C)C.CCCCCCCC(C)C.
What is the InChIKey of 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid?
The InChIKey is UBYFYHZOQXULOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22.2C9H20.2C8H18.2C7H16.2C6H14.C5H12.C4H10O3S/c2*1-4-5-6-7-8-9-10(2)3;2*1-4-5-6-7-8-9(2)3;2*1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;2*1-4-5-6(2)3;1-4-5(2)3;1-4(2)3-8(5,6)7/h2*10H,4-9H2,1-3H3;2*9H,4-8H2,1-3H3;2*8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;2*6H,4-5H2,1-3H3;5H,4H2,1-3H3;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid?
2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid has a molecular weight of 1352.66 g/mol, XLogP of 34.81, 43 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 161049519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).