methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate

C14H28O3 — CID 114868675

IUPACmethyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
SMILESCCC(C(=O)OC)C(O)(CC(C)C)CC(C)C
InChIInChI=1S/C14H28O3/c1-7-12(13(15)17-6)14(16,8-10(2)3)9-11(4)5/h10-12,16H,7-9H2,1-6H3
InChIKeyUDDKCXGURIBDEH-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.01
Rot. Bonds7

About methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate

methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate (PubChem CID 114868675) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
PubChem CID114868675
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Namemethyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
SMILESCCC(C(=O)OC)C(O)(CC(C)C)CC(C)C
InChIInChI=1S/C14H28O3/c1-7-12(13(15)17-6)14(16,8-10(2)3)9-11(4)5/h10-12,16H,7-9H2,1-6H3
InChIKeyUDDKCXGURIBDEH-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
methyl 3-cyclopropyl-2-ethyl-3-hydroxybutanoate
CID 62394744
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
methyl 2-(dimethylamino)butanoate
CID 14644900
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate?
The IUPAC name of methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate (CID 114868675) is methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate.
What is the SMILES notation for methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate?
The canonical SMILES for methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate is CCC(C(=O)OC)C(O)(CC(C)C)CC(C)C.
What is the InChIKey of methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate?
The InChIKey is UDDKCXGURIBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-7-12(13(15)17-6)14(16,8-10(2)3)9-11(4)5/h10-12,16H,7-9H2,1-6H3.
What are the key properties of methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate?
methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate has a molecular weight of 244.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate is sourced from PubChem (CID 114868675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).