4-tert-butyloctane

C12H26 — CID 22008502

IUPAC4-tert-butyloctane
SMILESCCCCC(CCC)C(C)(C)C
InChIInChI=1S/C12H26/c1-6-8-10-11(9-7-2)12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyRWILNGDOCMDMJW-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.64
Rot. Bonds5

About 4-tert-butyloctane

4-tert-butyloctane (PubChem CID 22008502) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 4-tert-butyloctane.

Molecular Properties

Compound Name4-tert-butyloctane
PubChem CID22008502
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name4-tert-butyloctane
SMILESCCCCC(CCC)C(C)(C)C
InChIInChI=1S/C12H26/c1-6-8-10-11(9-7-2)12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyRWILNGDOCMDMJW-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloctane?
The IUPAC name of 4-tert-butyloctane (CID 22008502) is 4-tert-butyloctane.
What is the SMILES notation for 4-tert-butyloctane?
The canonical SMILES for 4-tert-butyloctane is CCCCC(CCC)C(C)(C)C.
What is the InChIKey of 4-tert-butyloctane?
The InChIKey is RWILNGDOCMDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26/c1-6-8-10-11(9-7-2)12(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 4-tert-butyloctane?
4-tert-butyloctane has a molecular weight of 170.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloctane is sourced from PubChem (CID 22008502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).