ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate

C11H22O4 — CID 175336768

IUPACethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
SMILESCCOC(=O)C(C)(C)C(OC)C(C)CO
InChIInChI=1S/C11H22O4/c1-6-15-10(13)11(3,4)9(14-5)8(2)7-12/h8-9,12H,6-7H2,1-5H3
InChIKeyGAAIRXRPSPODBD-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.22
Rot. Bonds6

About ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate

ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate (PubChem CID 175336768) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
PubChem CID175336768
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
SMILESCCOC(=O)C(C)(C)C(OC)C(C)CO
InChIInChI=1S/C11H22O4/c1-6-15-10(13)11(3,4)9(14-5)8(2)7-12/h8-9,12H,6-7H2,1-5H3
InChIKeyGAAIRXRPSPODBD-UHFFFAOYSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
diethyl 2-(1-methoxypropyl)-2-methylpropanedioate
CID 131855392
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate
CID 87610614

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate?
The IUPAC name of ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate (CID 175336768) is ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate.
What is the SMILES notation for ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate?
The canonical SMILES for ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate is CCOC(=O)C(C)(C)C(OC)C(C)CO.
What is the InChIKey of ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate?
The InChIKey is GAAIRXRPSPODBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-6-15-10(13)11(3,4)9(14-5)8(2)7-12/h8-9,12H,6-7H2,1-5H3.
What are the key properties of ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate?
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate has a molecular weight of 218.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate is sourced from PubChem (CID 175336768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).