ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate

C10H20O3 — CID 122399068

IUPACethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
SMILESCCCC[C@@](C)(CO)C(=O)OCC
InChIInChI=1S/C10H20O3/c1-4-6-7-10(3,8-11)9(12)13-5-2/h11H,4-8H2,1-3H3/t10-/m0/s1
InChIKeySGCAXXGAXGOYAO-JTQLQIEISA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds6

About ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate

ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate (PubChem CID 122399068) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
PubChem CID122399068
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
SMILESCCCC[C@@](C)(CO)C(=O)OCC
InChIInChI=1S/C10H20O3/c1-4-6-7-10(3,8-11)9(12)13-5-2/h11H,4-8H2,1-3H3/t10-/m0/s1
InChIKeySGCAXXGAXGOYAO-JTQLQIEISA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-hydroxyhexanoate
CID 61293
Diethyl butylmethylmalonate
CID 41326
Gemcabene
CID 157692
3-Hydroxy-5,5-dimethylhexanoic acid
CID 192450
Hexanedioic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
CID 168784
Ethyl (S)-3-hydroxyhexanoate
CID 440151
Hexanedioic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 112408
Ethyl (R)-3-hydroxyhexanoate
CID 440150
(3r)-3-Hydroxy-5,5-Dimethylhexanoic Acid
CID 14545622
Ethyl 3-hydroxy-2,2,4-trimethylpentanoate
CID 244177
(3S)-3-hydroxy-5,5-dimethylhexanoic acid
CID 14545623
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester
CID 536397

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate?
The IUPAC name of ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate (CID 122399068) is ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate.
What is the SMILES notation for ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate?
The canonical SMILES for ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate is CCCC[C@@](C)(CO)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate?
The InChIKey is SGCAXXGAXGOYAO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H20O3/c1-4-6-7-10(3,8-11)9(12)13-5-2/h11H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate?
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate is sourced from PubChem (CID 122399068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).