tris(2,7-dimethyloctane);ethane;methane

C41H104 — CID 159869544

IUPACtris(2,7-dimethyloctane);ethane;methane
SMILESC.C.C.C.C.CC.CC.CC.CC(C)CCCCC(C)C.CC(C)CCCCC(C)C.CC(C)CCCCC(C)C
InChIInChI=1S/3C10H22.3C2H6.5CH4/c3*1-9(2)7-5-6-8-10(3)4;3*1-2;;;;;/h3*9-10H,5-8H2,1-4H3;3*1-2H3;5*1H4
InChIKeyNSDXLXUQAFSGLW-UHFFFAOYSA-N
MW597.28 g/mol
LogP17.84
Rot. Bonds15

About tris(2,7-dimethyloctane);ethane;methane

tris(2,7-dimethyloctane);ethane;methane (PubChem CID 159869544) has the molecular formula C41H104 and a molecular weight of 597.28 g/mol. Its IUPAC name is tris(2,7-dimethyloctane);ethane;methane.

Molecular Properties

Compound Nametris(2,7-dimethyloctane);ethane;methane
PubChem CID159869544
Molecular FormulaC41H104
Molecular Weight597.28 g/mol
Exact Mass596.81
IUPAC Nametris(2,7-dimethyloctane);ethane;methane
SMILESC.C.C.C.C.CC.CC.CC.CC(C)CCCCC(C)C.CC(C)CCCCC(C)C.CC(C)CCCCC(C)C
InChIInChI=1S/3C10H22.3C2H6.5CH4/c3*1-9(2)7-5-6-8-10(3)4;3*1-2;;;;;/h3*9-10H,5-8H2,1-4H3;3*1-2H3;5*1H4
InChIKeyNSDXLXUQAFSGLW-UHFFFAOYSA-N
XLogP17.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.28
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
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2,22-dimethyltricosane
CID 58100191
ethane;methane;2-methylheptane;propane
CID 143683767
1-bromo-11-methyldodecane
CID 15569727
methane;2-methylicosane
CID 157337652
1-bromo-20-methylhenicosane
CID 10982010
ethane;2-methyloctane;pentane
CID 144527652
N,5-dimethylhexan-1-amine;ethane
CID 142540507
N,6-dimethylheptan-1-amine;ethane
CID 169159475
2,2-dimethylpropane;ethane;2-methylheptane
CID 143493212
λ2-plumbane;2-methylheptane
CID 175297432
cobalt;2-methylheptane
CID 175521472

Frequently Asked Questions

What is the IUPAC name of tris(2,7-dimethyloctane);ethane;methane?
The IUPAC name of tris(2,7-dimethyloctane);ethane;methane (CID 159869544) is tris(2,7-dimethyloctane);ethane;methane.
What is the SMILES notation for tris(2,7-dimethyloctane);ethane;methane?
The canonical SMILES for tris(2,7-dimethyloctane);ethane;methane is C.C.C.C.C.CC.CC.CC.CC(C)CCCCC(C)C.CC(C)CCCCC(C)C.CC(C)CCCCC(C)C.
What is the InChIKey of tris(2,7-dimethyloctane);ethane;methane?
The InChIKey is NSDXLXUQAFSGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H22.3C2H6.5CH4/c3*1-9(2)7-5-6-8-10(3)4;3*1-2;;;;;/h3*9-10H,5-8H2,1-4H3;3*1-2H3;5*1H4.
What are the key properties of tris(2,7-dimethyloctane);ethane;methane?
tris(2,7-dimethyloctane);ethane;methane has a molecular weight of 597.28 g/mol, XLogP of 17.84, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,7-dimethyloctane);ethane;methane is sourced from PubChem (CID 159869544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).