(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate

C13H24O5 — CID 141328136

IUPAC(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)C(C)(O)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-5-7-8-9-11(14)18-10(3)13(4,16)12(15)17-6-2/h10,16H,5-9H2,1-4H3
InChIKeyUOLCOHKVMQNOMO-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.81
Rot. Bonds8

About (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate

(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate (PubChem CID 141328136) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate.

Molecular Properties

Compound Name(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate
PubChem CID141328136
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)C(C)(O)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-5-7-8-9-11(14)18-10(3)13(4,16)12(15)17-6-2/h10,16H,5-9H2,1-4H3
InChIKeyUOLCOHKVMQNOMO-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-aminoethyl decanoate
CID 87547112
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
(1-amino-2-hydroxypropyl) decanoate
CID 154318837
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate
CID 174566425

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate?
The IUPAC name of (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate (CID 141328136) is (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate.
What is the SMILES notation for (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate?
The canonical SMILES for (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate is CCCCCC(=O)OC(C)C(C)(O)C(=O)OCC.
What is the InChIKey of (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate?
The InChIKey is UOLCOHKVMQNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-7-8-9-11(14)18-10(3)13(4,16)12(15)17-6-2/h10,16H,5-9H2,1-4H3.
What are the key properties of (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate?
(4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate has a molecular weight of 260.33 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-hydroxy-3-methyl-4-oxobutan-2-yl) hexanoate is sourced from PubChem (CID 141328136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).