4-tert-butyl-2-methylheptane

C12H26 — CID 18669895

IUPAC4-tert-butyl-2-methylheptane
SMILESCCCC(CC(C)C)C(C)(C)C
InChIInChI=1S/C12H26/c1-7-8-11(9-10(2)3)12(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyHIHQJZLWJQHTEJ-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.49
Rot. Bonds4

About 4-tert-butyl-2-methylheptane

4-tert-butyl-2-methylheptane (PubChem CID 18669895) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 4-tert-butyl-2-methylheptane.

Molecular Properties

Compound Name4-tert-butyl-2-methylheptane
PubChem CID18669895
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name4-tert-butyl-2-methylheptane
SMILESCCCC(CC(C)C)C(C)(C)C
InChIInChI=1S/C12H26/c1-7-8-11(9-10(2)3)12(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyHIHQJZLWJQHTEJ-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylheptane?
The IUPAC name of 4-tert-butyl-2-methylheptane (CID 18669895) is 4-tert-butyl-2-methylheptane.
What is the SMILES notation for 4-tert-butyl-2-methylheptane?
The canonical SMILES for 4-tert-butyl-2-methylheptane is CCCC(CC(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-methylheptane?
The InChIKey is HIHQJZLWJQHTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26/c1-7-8-11(9-10(2)3)12(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 4-tert-butyl-2-methylheptane?
4-tert-butyl-2-methylheptane has a molecular weight of 170.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylheptane is sourced from PubChem (CID 18669895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).