2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane

C18H42 — CID 159848949

IUPAC2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane
SMILESCC(C)C(C)C.CCC(C)(C)C.CCC(C)CC
InChIInChI=1S/3C6H14/c1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3
InChIKeyNPRIDJIYANCHKY-UHFFFAOYSA-N
MW258.53 g/mol
LogP7.18
Rot. Bonds3

About 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane

2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane (PubChem CID 159848949) has the molecular formula C18H42 and a molecular weight of 258.53 g/mol. Its IUPAC name is 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane.

Molecular Properties

Compound Name2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane
PubChem CID159848949
Molecular FormulaC18H42
Molecular Weight258.53 g/mol
Exact Mass258.33
IUPAC Name2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane
SMILESCC(C)C(C)C.CCC(C)(C)C.CCC(C)CC
InChIInChI=1S/3C6H14/c1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3
InChIKeyNPRIDJIYANCHKY-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2-difluorobutane;ethane;3-methylpentane
CID 145386582
3-methylpentane;hydrate
CID 144914279
methane;3-methylpentane
CID 157218592
ethane;3-methylpentane
CID 91147782
methane;3-methylpentane
CID 153359275
3-methylpentane;propane
CID 123266773
2,2-dimethylbutane;2,3-dimethylpentane;methane;bis(2-methylbutane)
CID 158330539
3,3-diethylpentane;3-methylhexane;3-methylpentane
CID 160955988
azane;2,2,4-trimethylhexane
CID 87634842
methane;2,2,4-trimethylhexane
CID 159659116
bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane
CID 165037121
N,N-dimethylmethanamine;3-ethyl-3-methylpentane;methane;3-methylpentane;2-methylpropane
CID 158967463

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane?
The IUPAC name of 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane (CID 159848949) is 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane.
What is the SMILES notation for 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane?
The canonical SMILES for 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane is CC(C)C(C)C.CCC(C)(C)C.CCC(C)CC.
What is the InChIKey of 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane?
The InChIKey is NPRIDJIYANCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H14/c1-5-6(2,3)4;1-5(2)6(3)4;1-4-6(3)5-2/h5H2,1-4H3;5-6H,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane?
2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane has a molecular weight of 258.53 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane is sourced from PubChem (CID 159848949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).