3-(2-hydroxyethyl)-5-methoxyhexan-2-one

C9H18O3 — CID 103343896

IUPAC3-(2-hydroxyethyl)-5-methoxyhexan-2-one
SMILESCOC(C)CC(CCO)C(C)=O
InChIInChI=1S/C9H18O3/c1-7(12-3)6-9(4-5-10)8(2)11/h7,9-10H,4-6H2,1-3H3
InChIKeyLPAXJLVBLQLHFW-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.00
Rot. Bonds6

About 3-(2-hydroxyethyl)-5-methoxyhexan-2-one

3-(2-hydroxyethyl)-5-methoxyhexan-2-one (PubChem CID 103343896) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-5-methoxyhexan-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-5-methoxyhexan-2-one
PubChem CID103343896
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-(2-hydroxyethyl)-5-methoxyhexan-2-one
SMILESCOC(C)CC(CCO)C(C)=O
InChIInChI=1S/C9H18O3/c1-7(12-3)6-9(4-5-10)8(2)11/h7,9-10H,4-6H2,1-3H3
InChIKeyLPAXJLVBLQLHFW-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-5-methoxyhexan-2-one?
The IUPAC name of 3-(2-hydroxyethyl)-5-methoxyhexan-2-one (CID 103343896) is 3-(2-hydroxyethyl)-5-methoxyhexan-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-5-methoxyhexan-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)-5-methoxyhexan-2-one is COC(C)CC(CCO)C(C)=O.
What is the InChIKey of 3-(2-hydroxyethyl)-5-methoxyhexan-2-one?
The InChIKey is LPAXJLVBLQLHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(12-3)6-9(4-5-10)8(2)11/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 3-(2-hydroxyethyl)-5-methoxyhexan-2-one?
3-(2-hydroxyethyl)-5-methoxyhexan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-5-methoxyhexan-2-one is sourced from PubChem (CID 103343896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).