2,4,4,6,6-pentamethylheptan-2-ylchloranium

C12H26Cl+ — CID 140547290

IUPAC2,4,4,6,6-pentamethylheptan-2-ylchloranium
SMILESCC(C)(C)CC(C)(C)CC(C)(C)[ClH+]
InChIInChI=1S/C12H26Cl/c1-10(2,3)8-11(4,5)9-12(6,7)13/h13H,8-9H2,1-7H3/q+1
InChIKeyXIPJITITOOYZAE-UHFFFAOYSA-N
MW205.79 g/mol
LogP3.90
Rot. Bonds3

About 2,4,4,6,6-pentamethylheptan-2-ylchloranium

2,4,4,6,6-pentamethylheptan-2-ylchloranium (PubChem CID 140547290) has the molecular formula C12H26Cl+ and a molecular weight of 205.79 g/mol. Its IUPAC name is 2,4,4,6,6-pentamethylheptan-2-ylchloranium.

Molecular Properties

Compound Name2,4,4,6,6-pentamethylheptan-2-ylchloranium
PubChem CID140547290
Molecular FormulaC12H26Cl+
Molecular Weight205.79 g/mol
Exact Mass205.17
IUPAC Name2,4,4,6,6-pentamethylheptan-2-ylchloranium
SMILESCC(C)(C)CC(C)(C)CC(C)(C)[ClH+]
InChIInChI=1S/C12H26Cl/c1-10(2,3)8-11(4,5)9-12(6,7)13/h13H,8-9H2,1-7H3/q+1
InChIKeyXIPJITITOOYZAE-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,6,6-pentamethylheptan-2-ylchloranium?
The IUPAC name of 2,4,4,6,6-pentamethylheptan-2-ylchloranium (CID 140547290) is 2,4,4,6,6-pentamethylheptan-2-ylchloranium.
What is the SMILES notation for 2,4,4,6,6-pentamethylheptan-2-ylchloranium?
The canonical SMILES for 2,4,4,6,6-pentamethylheptan-2-ylchloranium is CC(C)(C)CC(C)(C)CC(C)(C)[ClH+].
What is the InChIKey of 2,4,4,6,6-pentamethylheptan-2-ylchloranium?
The InChIKey is XIPJITITOOYZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26Cl/c1-10(2,3)8-11(4,5)9-12(6,7)13/h13H,8-9H2,1-7H3/q+1.
What are the key properties of 2,4,4,6,6-pentamethylheptan-2-ylchloranium?
2,4,4,6,6-pentamethylheptan-2-ylchloranium has a molecular weight of 205.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6,6-pentamethylheptan-2-ylchloranium is sourced from PubChem (CID 140547290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).