methyl 3-hydroxy-2,3,5-trimethylhexanoate

C10H20O3 — CID 62393814

IUPACmethyl 3-hydroxy-2,3,5-trimethylhexanoate
SMILESCOC(=O)C(C)C(C)(O)CC(C)C
InChIInChI=1S/C10H20O3/c1-7(2)6-10(4,12)8(3)9(11)13-5/h7-8,12H,6H2,1-5H3
InChIKeyMPGFWPCSABEXQQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.59
Rot. Bonds4

About methyl 3-hydroxy-2,3,5-trimethylhexanoate

methyl 3-hydroxy-2,3,5-trimethylhexanoate (PubChem CID 62393814) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl 3-hydroxy-2,3,5-trimethylhexanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,3,5-trimethylhexanoate
PubChem CID62393814
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namemethyl 3-hydroxy-2,3,5-trimethylhexanoate
SMILESCOC(=O)C(C)C(C)(O)CC(C)C
InChIInChI=1S/C10H20O3/c1-7(2)6-10(4,12)8(3)9(11)13-5/h7-8,12H,6H2,1-5H3
InChIKeyMPGFWPCSABEXQQ-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2,3,5-trimethylhexanoic acid
CID 62399218
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
CID 114497667
methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
CID 114868675
methyl 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoate
CID 79397549
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,3,5-trimethylhexanoate?
The IUPAC name of methyl 3-hydroxy-2,3,5-trimethylhexanoate (CID 62393814) is methyl 3-hydroxy-2,3,5-trimethylhexanoate.
What is the SMILES notation for methyl 3-hydroxy-2,3,5-trimethylhexanoate?
The canonical SMILES for methyl 3-hydroxy-2,3,5-trimethylhexanoate is COC(=O)C(C)C(C)(O)CC(C)C.
What is the InChIKey of methyl 3-hydroxy-2,3,5-trimethylhexanoate?
The InChIKey is MPGFWPCSABEXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)6-10(4,12)8(3)9(11)13-5/h7-8,12H,6H2,1-5H3.
What are the key properties of methyl 3-hydroxy-2,3,5-trimethylhexanoate?
methyl 3-hydroxy-2,3,5-trimethylhexanoate has a molecular weight of 188.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,3,5-trimethylhexanoate is sourced from PubChem (CID 62393814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).