ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate

C10H20O4 — CID 11790320

IUPACethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCCOC(=O)[C@H](CO)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H20O4/c1-5-14-9(13)7(6-11)8(12)10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyQHNOOLBMDAIPED-SFYZADRCSA-N
MW204.27 g/mol
LogP0.56
Rot. Bonds4

About ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate

ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate (PubChem CID 11790320) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
PubChem CID11790320
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCCOC(=O)[C@H](CO)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H20O4/c1-5-14-9(13)7(6-11)8(12)10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyQHNOOLBMDAIPED-SFYZADRCSA-N
XLogP0.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10965025
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate
CID 106676381
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate (CID 11790320) is ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate is CCOC(=O)[C@H](CO)[C@H](O)C(C)(C)C.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The InChIKey is QHNOOLBMDAIPED-SFYZADRCSA-N. The full InChI is InChI=1S/C10H20O4/c1-5-14-9(13)7(6-11)8(12)10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate has a molecular weight of 204.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 11790320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).