(2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate

C11H20O4 — CID 20591063

IUPAC(2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate
SMILESCC(=O)CC(OC(=O)CC(C)O)C(C)C
InChIInChI=1S/C11H20O4/c1-7(2)10(5-8(3)12)15-11(14)6-9(4)13/h7,9-10,13H,5-6H2,1-4H3
InChIKeyHXTGCJPURRZZIW-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.30
Rot. Bonds6

About (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate

(2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate (PubChem CID 20591063) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate.

Molecular Properties

Compound Name(2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate
PubChem CID20591063
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate
SMILESCC(=O)CC(OC(=O)CC(C)O)C(C)C
InChIInChI=1S/C11H20O4/c1-7(2)10(5-8(3)12)15-11(14)6-9(4)13/h7,9-10,13H,5-6H2,1-4H3
InChIKeyHXTGCJPURRZZIW-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
carbon monoxide;4-hydroxypentan-2-one;rhodium
CID 134992044
(4R)-4-methoxypentan-2-one
CID 10749159
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
2,5-dimethylhexan-3-yl butanoate
CID 166735096
[(2R,3R)-1,3-dihydroxybutan-2-yl] 2-hydroxyacetate
CID 89488956
prop-2-enyl 3-hydroxybutanoate
CID 14360290

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate?
The IUPAC name of (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate (CID 20591063) is (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate.
What is the SMILES notation for (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate?
The canonical SMILES for (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate is CC(=O)CC(OC(=O)CC(C)O)C(C)C.
What is the InChIKey of (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate?
The InChIKey is HXTGCJPURRZZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)10(5-8(3)12)15-11(14)6-9(4)13/h7,9-10,13H,5-6H2,1-4H3.
What are the key properties of (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate?
(2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxohexan-3-yl) 3-hydroxybutanoate is sourced from PubChem (CID 20591063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).