2,2,6,6-tetramethylheptan-4-yl methanesulfonate

C12H26O3S — CID 10824607

IUPAC2,2,6,6-tetramethylheptan-4-yl methanesulfonate
SMILESCC(C)(C)CC(CC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C12H26O3S/c1-11(2,3)8-10(9-12(4,5)6)15-16(7,13)14/h10H,8-9H2,1-7H3
InChIKeyYOJFIHDPJXUDOP-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.20
Rot. Bonds4

About 2,2,6,6-tetramethylheptan-4-yl methanesulfonate

2,2,6,6-tetramethylheptan-4-yl methanesulfonate (PubChem CID 10824607) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptan-4-yl methanesulfonate.

Molecular Properties

Compound Name2,2,6,6-tetramethylheptan-4-yl methanesulfonate
PubChem CID10824607
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name2,2,6,6-tetramethylheptan-4-yl methanesulfonate
SMILESCC(C)(C)CC(CC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C12H26O3S/c1-11(2,3)8-10(9-12(4,5)6)15-16(7,13)14/h10H,8-9H2,1-7H3
InChIKeyYOJFIHDPJXUDOP-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylheptan-4-yl methanesulfonate?
The IUPAC name of 2,2,6,6-tetramethylheptan-4-yl methanesulfonate (CID 10824607) is 2,2,6,6-tetramethylheptan-4-yl methanesulfonate.
What is the SMILES notation for 2,2,6,6-tetramethylheptan-4-yl methanesulfonate?
The canonical SMILES for 2,2,6,6-tetramethylheptan-4-yl methanesulfonate is CC(C)(C)CC(CC(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of 2,2,6,6-tetramethylheptan-4-yl methanesulfonate?
The InChIKey is YOJFIHDPJXUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-11(2,3)8-10(9-12(4,5)6)15-16(7,13)14/h10H,8-9H2,1-7H3.
What are the key properties of 2,2,6,6-tetramethylheptan-4-yl methanesulfonate?
2,2,6,6-tetramethylheptan-4-yl methanesulfonate has a molecular weight of 250.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptan-4-yl methanesulfonate is sourced from PubChem (CID 10824607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).