ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate

C9H18O4 — CID 131852903

IUPACethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C9H18O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h7,10-11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyQILAGIWHRCIUOQ-ZETCQYMHSA-N
MW190.24 g/mol
LogP0.32
Rot. Bonds5

About ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate

ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate (PubChem CID 131852903) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
PubChem CID131852903
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C9H18O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h7,10-11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyQILAGIWHRCIUOQ-ZETCQYMHSA-N
XLogP0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-5-hydroxy-2,2-dimethyl-3-trimethylsilyloxypentanoate
CID 101484310
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 88937635
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
CID 175336768
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate?
The IUPAC name of ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate (CID 131852903) is ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate.
What is the SMILES notation for ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate?
The canonical SMILES for ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate is CCOC(=O)C(C)(C)[C@@H](O)CCO.
What is the InChIKey of ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate?
The InChIKey is QILAGIWHRCIUOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h7,10-11H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate?
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate has a molecular weight of 190.24 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate is sourced from PubChem (CID 131852903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).