ethyl 3-hydroxy-5-methoxy-3-methylpentanoate

C9H18O4 — CID 62393447

IUPACethyl 3-hydroxy-5-methoxy-3-methylpentanoate
SMILESCCOC(=O)CC(C)(O)CCOC
InChIInChI=1S/C9H18O4/c1-4-13-8(10)7-9(2,11)5-6-12-3/h11H,4-7H2,1-3H3
InChIKeyWRFFEYYTJNGHEE-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.73
Rot. Bonds6

About ethyl 3-hydroxy-5-methoxy-3-methylpentanoate

ethyl 3-hydroxy-5-methoxy-3-methylpentanoate (PubChem CID 62393447) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methoxy-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methoxy-3-methylpentanoate
PubChem CID62393447
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethyl 3-hydroxy-5-methoxy-3-methylpentanoate
SMILESCCOC(=O)CC(C)(O)CCOC
InChIInChI=1S/C9H18O4/c1-4-13-8(10)7-9(2,11)5-6-12-3/h11H,4-7H2,1-3H3
InChIKeyWRFFEYYTJNGHEE-UHFFFAOYSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
CID 22289137
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2,2-dimethylbutanamide
CID 103712407
N-(2-hydroxy-4-methoxy-2-methylbutyl)butanamide
CID 103712321
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]butanamide
CID 106254647

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methoxy-3-methylpentanoate?
The IUPAC name of ethyl 3-hydroxy-5-methoxy-3-methylpentanoate (CID 62393447) is ethyl 3-hydroxy-5-methoxy-3-methylpentanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-methoxy-3-methylpentanoate?
The canonical SMILES for ethyl 3-hydroxy-5-methoxy-3-methylpentanoate is CCOC(=O)CC(C)(O)CCOC.
What is the InChIKey of ethyl 3-hydroxy-5-methoxy-3-methylpentanoate?
The InChIKey is WRFFEYYTJNGHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-13-8(10)7-9(2,11)5-6-12-3/h11H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-5-methoxy-3-methylpentanoate?
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate has a molecular weight of 190.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-methoxy-3-methylpentanoate is sourced from PubChem (CID 62393447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).