bis(4-ethyl-2-methylhexane);2-methylbutane

C23H52 — CID 161441490

IUPACbis(4-ethyl-2-methylhexane);2-methylbutane
SMILESCCC(C)C.CCC(CC)CC(C)C.CCC(CC)CC(C)C
InChIInChI=1S/2C9H20.C5H12/c2*1-5-9(6-2)7-8(3)4;1-4-5(2)3/h2*8-9H,5-7H2,1-4H3;5H,4H2,1-3H3
InChIKeyVZIFNWLLEDVNLM-UHFFFAOYSA-N
MW328.67 g/mol
LogP8.99
Rot. Bonds9

About bis(4-ethyl-2-methylhexane);2-methylbutane

bis(4-ethyl-2-methylhexane);2-methylbutane (PubChem CID 161441490) has the molecular formula C23H52 and a molecular weight of 328.67 g/mol. Its IUPAC name is bis(4-ethyl-2-methylhexane);2-methylbutane.

Molecular Properties

Compound Namebis(4-ethyl-2-methylhexane);2-methylbutane
PubChem CID161441490
Molecular FormulaC23H52
Molecular Weight328.67 g/mol
Exact Mass328.41
IUPAC Namebis(4-ethyl-2-methylhexane);2-methylbutane
SMILESCCC(C)C.CCC(CC)CC(C)C.CCC(CC)CC(C)C
InChIInChI=1S/2C9H20.C5H12/c2*1-5-9(6-2)7-8(3)4;1-4-5(2)3/h2*8-9H,5-7H2,1-4H3;5H,4H2,1-3H3
InChIKeyVZIFNWLLEDVNLM-UHFFFAOYSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.67
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-ethyl-2,7-dimethyloctane
CID 53423923
ethane;4-ethyl-2-methylhexane;propane;bis(prop-1-ene)
CID 143418802
2-methylbutane
CID 158117812
2-methylbutane
CID 159175971
6-ethyl-2-methyl-4-pentan-3-yloctane
CID 123821034
4-ethyl-2-methylheptane;methane
CID 160575103
CID 88668128
CID 88668128
4-(ethoxymethyl)-2-methylhexane
CID 157265485
2-methyl-4-(propan-2-ylsulfanylmethyl)hexane
CID 146612405
(5S)-3-ethyl-5-methylheptane
CID 59094044
2-methylbutane;yttrium
CID 157105537
2-methylbutane;nickel
CID 159021520

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-2-methylhexane);2-methylbutane?
The IUPAC name of bis(4-ethyl-2-methylhexane);2-methylbutane (CID 161441490) is bis(4-ethyl-2-methylhexane);2-methylbutane.
What is the SMILES notation for bis(4-ethyl-2-methylhexane);2-methylbutane?
The canonical SMILES for bis(4-ethyl-2-methylhexane);2-methylbutane is CCC(C)C.CCC(CC)CC(C)C.CCC(CC)CC(C)C.
What is the InChIKey of bis(4-ethyl-2-methylhexane);2-methylbutane?
The InChIKey is VZIFNWLLEDVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20.C5H12/c2*1-5-9(6-2)7-8(3)4;1-4-5(2)3/h2*8-9H,5-7H2,1-4H3;5H,4H2,1-3H3.
What are the key properties of bis(4-ethyl-2-methylhexane);2-methylbutane?
bis(4-ethyl-2-methylhexane);2-methylbutane has a molecular weight of 328.67 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-2-methylhexane);2-methylbutane is sourced from PubChem (CID 161441490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).