2-hydroxy-2-methyl-4-propoxyoctan-3-one

C12H24O3 — CID 14791543

IUPAC2-hydroxy-2-methyl-4-propoxyoctan-3-one
SMILESCCCCC(OCCC)C(=O)C(C)(C)O
InChIInChI=1S/C12H24O3/c1-5-7-8-10(15-9-6-2)11(13)12(3,4)14/h10,14H,5-9H2,1-4H3
InChIKeyUTGPSXZXSWRWQR-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.31
Rot. Bonds8

About 2-hydroxy-2-methyl-4-propoxyoctan-3-one

2-hydroxy-2-methyl-4-propoxyoctan-3-one (PubChem CID 14791543) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-propoxyoctan-3-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-propoxyoctan-3-one
PubChem CID14791543
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-hydroxy-2-methyl-4-propoxyoctan-3-one
SMILESCCCCC(OCCC)C(=O)C(C)(C)O
InChIInChI=1S/C12H24O3/c1-5-7-8-10(15-9-6-2)11(13)12(3,4)14/h10,14H,5-9H2,1-4H3
InChIKeyUTGPSXZXSWRWQR-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-4-propoxyoctan-3-one?
The IUPAC name of 2-hydroxy-2-methyl-4-propoxyoctan-3-one (CID 14791543) is 2-hydroxy-2-methyl-4-propoxyoctan-3-one.
What is the SMILES notation for 2-hydroxy-2-methyl-4-propoxyoctan-3-one?
The canonical SMILES for 2-hydroxy-2-methyl-4-propoxyoctan-3-one is CCCCC(OCCC)C(=O)C(C)(C)O.
What is the InChIKey of 2-hydroxy-2-methyl-4-propoxyoctan-3-one?
The InChIKey is UTGPSXZXSWRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-7-8-10(15-9-6-2)11(13)12(3,4)14/h10,14H,5-9H2,1-4H3.
What are the key properties of 2-hydroxy-2-methyl-4-propoxyoctan-3-one?
2-hydroxy-2-methyl-4-propoxyoctan-3-one has a molecular weight of 216.32 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-4-propoxyoctan-3-one is sourced from PubChem (CID 14791543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).