3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane

C30H74O — CID 158848934

IUPAC3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane
SMILESCC.CC.CC.CC(C)C(C)O.CCC(C)C.CCC(C)C(C)CC.CCC(C)CC
InChIInChI=1S/C8H18.C6H14.C5H12O.C5H12.3C2H6/c1-5-7(3)8(4)6-2;1-4-6(3)5-2;1-4(2)5(3)6;1-4-5(2)3;3*1-2/h7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;4-6H,1-3H3;5H,4H2,1-3H3;3*1-2H3
InChIKeyIZERNALQXVOWFV-UHFFFAOYSA-N
MW450.92 g/mol
LogP11.68
Rot. Bonds7

About 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane

3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane (PubChem CID 158848934) has the molecular formula C30H74O and a molecular weight of 450.92 g/mol. Its IUPAC name is 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane.

Molecular Properties

Compound Name3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane
PubChem CID158848934
Molecular FormulaC30H74O
Molecular Weight450.92 g/mol
Exact Mass450.57
IUPAC Name3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane
SMILESCC.CC.CC.CC(C)C(C)O.CCC(C)C.CCC(C)C(C)CC.CCC(C)CC
InChIInChI=1S/C8H18.C6H14.C5H12O.C5H12.3C2H6/c1-5-7(3)8(4)6-2;1-4-6(3)5-2;1-4(2)5(3)6;1-4-5(2)3;3*1-2/h7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;4-6H,1-3H3;5H,4H2,1-3H3;3*1-2H3
InChIKeyIZERNALQXVOWFV-UHFFFAOYSA-N
XLogP11.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylbutane;3-methylbutan-2-ol
CID 87553210
ethane;3-methylpentane
CID 91147782
bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
(2S,3R)-3-methylpentan-2-ol
CID 6993006
butane;ethane;2-methylbutane;N-methylmethanamine;3-methylpentane
CID 176918653
methane;3-methylpentane
CID 157218592
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
3-methylpentane;hydrate
CID 144914279
methane;3-methylpentane
CID 153359275
3-methylpentane;propane
CID 123266773
CID 164983427
CID 164983427
ethane;2,4,5-trimethylheptane
CID 142268679

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane?
The IUPAC name of 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane (CID 158848934) is 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane.
What is the SMILES notation for 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane?
The canonical SMILES for 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane is CC.CC.CC.CC(C)C(C)O.CCC(C)C.CCC(C)C(C)CC.CCC(C)CC.
What is the InChIKey of 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane?
The InChIKey is IZERNALQXVOWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C6H14.C5H12O.C5H12.3C2H6/c1-5-7(3)8(4)6-2;1-4-6(3)5-2;1-4(2)5(3)6;1-4-5(2)3;3*1-2/h7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;4-6H,1-3H3;5H,4H2,1-3H3;3*1-2H3.
What are the key properties of 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane?
3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane has a molecular weight of 450.92 g/mol, XLogP of 11.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexane;ethane;2-methylbutane;3-methylbutan-2-ol;3-methylpentane is sourced from PubChem (CID 158848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).