1-tert-butylcubane

C12H16 — CID 14197531

IUPAC1-tert-butylcubane
SMILESCC(C)(C)C12C3C4C5C3C1C5C42
InChIInChI=1S/C12H16/c1-11(2,3)12-8-5-4-6(8)10(12)7(4)9(5)12/h4-10H,1-3H3
InChIKeyRORDVLUCLCDKOM-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.40
Rot. Bonds

About 1-tert-butylcubane

1-tert-butylcubane (PubChem CID 14197531) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-tert-butylcubane.

Molecular Properties

Compound Name1-tert-butylcubane
PubChem CID14197531
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-tert-butylcubane
SMILESCC(C)(C)C12C3C4C5C3C1C5C42
InChIInChI=1S/C12H16/c1-11(2,3)12-8-5-4-6(8)10(12)7(4)9(5)12/h4-10H,1-3H3
InChIKeyRORDVLUCLCDKOM-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcubane?
The IUPAC name of 1-tert-butylcubane (CID 14197531) is 1-tert-butylcubane.
What is the SMILES notation for 1-tert-butylcubane?
The canonical SMILES for 1-tert-butylcubane is CC(C)(C)C12C3C4C5C3C1C5C42.
What is the InChIKey of 1-tert-butylcubane?
The InChIKey is RORDVLUCLCDKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-11(2,3)12-8-5-4-6(8)10(12)7(4)9(5)12/h4-10H,1-3H3.
What are the key properties of 1-tert-butylcubane?
1-tert-butylcubane has a molecular weight of 160.26 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcubane is sourced from PubChem (CID 14197531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).