2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol

C12H26O2 — CID 59345678

IUPAC2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol
SMILESCC(C)(C)CC(C)(C)CC(CO)CO
InChIInChI=1S/C12H26O2/c1-11(2,3)9-12(4,5)6-10(7-13)8-14/h10,13-14H,6-9H2,1-5H3
InChIKeyLTSGKJPXWQJCEJ-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.44
Rot. Bonds5

About 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol

2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol (PubChem CID 59345678) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol
PubChem CID59345678
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol
SMILESCC(C)(C)CC(C)(C)CC(CO)CO
InChIInChI=1S/C12H26O2/c1-11(2,3)9-12(4,5)6-10(7-13)8-14/h10,13-14H,6-9H2,1-5H3
InChIKeyLTSGKJPXWQJCEJ-UHFFFAOYSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol?
The IUPAC name of 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol (CID 59345678) is 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol.
What is the SMILES notation for 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol?
The canonical SMILES for 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol is CC(C)(C)CC(C)(C)CC(CO)CO.
What is the InChIKey of 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol?
The InChIKey is LTSGKJPXWQJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-11(2,3)9-12(4,5)6-10(7-13)8-14/h10,13-14H,6-9H2,1-5H3.
What are the key properties of 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol?
2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol has a molecular weight of 202.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol is sourced from PubChem (CID 59345678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).