2,2-dimethylbutane;3-methylpentane

C12H28 — CID 18956698

IUPAC2,2-dimethylbutane;3-methylpentane
SMILESCCC(C)(C)C.CCC(C)CC
InChIInChI=1S/2C6H14/c1-5-6(2,3)4;1-4-6(3)5-2/h5H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyKMPDAARNDVINAG-UHFFFAOYSA-N
MW172.36 g/mol
LogP4.89
Rot. Bonds2

About 2,2-dimethylbutane;3-methylpentane

2,2-dimethylbutane;3-methylpentane (PubChem CID 18956698) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is 2,2-dimethylbutane;3-methylpentane.

Molecular Properties

Compound Name2,2-dimethylbutane;3-methylpentane
PubChem CID18956698
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Name2,2-dimethylbutane;3-methylpentane
SMILESCCC(C)(C)C.CCC(C)CC
InChIInChI=1S/2C6H14/c1-5-6(2,3)4;1-4-6(3)5-2/h5H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyKMPDAARNDVINAG-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;3-methylpentane?
The IUPAC name of 2,2-dimethylbutane;3-methylpentane (CID 18956698) is 2,2-dimethylbutane;3-methylpentane.
What is the SMILES notation for 2,2-dimethylbutane;3-methylpentane?
The canonical SMILES for 2,2-dimethylbutane;3-methylpentane is CCC(C)(C)C.CCC(C)CC.
What is the InChIKey of 2,2-dimethylbutane;3-methylpentane?
The InChIKey is KMPDAARNDVINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14/c1-5-6(2,3)4;1-4-6(3)5-2/h5H2,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethylbutane;3-methylpentane?
2,2-dimethylbutane;3-methylpentane has a molecular weight of 172.36 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;3-methylpentane is sourced from PubChem (CID 18956698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).