6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one

C12H24O3 — CID 90791737

IUPAC6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one
SMILESCC(=O)CC(C)(C)CC(C)(C)OC(C)O
InChIInChI=1S/C12H24O3/c1-9(13)7-11(3,4)8-12(5,6)15-10(2)14/h10,14H,7-8H2,1-6H3
InChIKeyCJQUJJXHXLYBKV-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds6

About 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one

6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one (PubChem CID 90791737) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one.

Molecular Properties

Compound Name6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one
PubChem CID90791737
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one
SMILESCC(=O)CC(C)(C)CC(C)(C)OC(C)O
InChIInChI=1S/C12H24O3/c1-9(13)7-11(3,4)8-12(5,6)15-10(2)14/h10,14H,7-8H2,1-6H3
InChIKeyCJQUJJXHXLYBKV-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one?
The IUPAC name of 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one (CID 90791737) is 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one.
What is the SMILES notation for 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one?
The canonical SMILES for 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one is CC(=O)CC(C)(C)CC(C)(C)OC(C)O.
What is the InChIKey of 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one?
The InChIKey is CJQUJJXHXLYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-9(13)7-11(3,4)8-12(5,6)15-10(2)14/h10,14H,7-8H2,1-6H3.
What are the key properties of 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one?
6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one is sourced from PubChem (CID 90791737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).