ethyl (3S)-3-hydroxy-5-methylhexanoate

C9H18O3 — CID 11286751

IUPACethyl (3S)-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C[C@@H](O)CC(C)C
InChIInChI=1S/C9H18O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7-8,10H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyARMYFORCTHQXAS-QMMMGPOBSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About ethyl (3S)-3-hydroxy-5-methylhexanoate

ethyl (3S)-3-hydroxy-5-methylhexanoate (PubChem CID 11286751) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-5-methylhexanoate
PubChem CID11286751
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl (3S)-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C[C@@H](O)CC(C)C
InChIInChI=1S/C9H18O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7-8,10H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyARMYFORCTHQXAS-QMMMGPOBSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-hydroxyhexanoate
CID 61293
Ethyl (S)-3-hydroxyhexanoate
CID 440151
3-Hydroxy-5,5-dimethylhexanoic acid
CID 192450
3-Hydroxy-5-methylhexanoic acid
CID 193804
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
3-Hydroxyvalproic acid
CID 134459
trans-Ethyl 2-hydroxycyclohexanecarboxylate
CID 1268212
(3R)-3-hydroxy-5-methylhexanoic acid
CID 11105501
3-Hydroxy-4-methylhexanoic acid
CID 22471996
Ethyl (R)-3-hydroxyhexanoate
CID 440150
(3r)-3-Hydroxy-5,5-Dimethylhexanoic Acid
CID 14545622
Ethyl 2-hydroxycyclohexane-1-carboxylate
CID 303691

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-5-methylhexanoate (CID 11286751) is ethyl (3S)-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-5-methylhexanoate is CCOC(=O)C[C@@H](O)CC(C)C.
What is the InChIKey of ethyl (3S)-3-hydroxy-5-methylhexanoate?
The InChIKey is ARMYFORCTHQXAS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7-8,10H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-5-methylhexanoate?
ethyl (3S)-3-hydroxy-5-methylhexanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 11286751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).