ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate

C12H24O4 — CID 106676381

IUPACethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate
SMILESCCOC(=O)C(CC)C(O)CC(C)(C)OC
InChIInChI=1S/C12H24O4/c1-6-9(11(14)16-7-2)10(13)8-12(3,4)15-5/h9-10,13H,6-8H2,1-5H3
InChIKeyUEWLMDWOEJGWKJ-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.75
Rot. Bonds7

About ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate

ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate (PubChem CID 106676381) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate
PubChem CID106676381
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate
SMILESCCOC(=O)C(CC)C(O)CC(C)(C)OC
InChIInChI=1S/C12H24O4/c1-6-9(11(14)16-7-2)10(13)8-12(3,4)15-5/h9-10,13H,6-8H2,1-5H3
InChIKeyUEWLMDWOEJGWKJ-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
triethyl butane-1,1,2-tricarboxylate
CID 21331229
4-hydroxy-6-methoxy-3,6-dimethylheptanoic acid
CID 106676229
ethyl 4-hydroxy-6-methoxy-6-methylheptanoate
CID 106676235
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl 5-methoxy-2,5-dimethylhexanoate
CID 154290351
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 11790320
ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
CID 106666825
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate?
The IUPAC name of ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate (CID 106676381) is ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate.
What is the SMILES notation for ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate?
The canonical SMILES for ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate is CCOC(=O)C(CC)C(O)CC(C)(C)OC.
What is the InChIKey of ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate?
The InChIKey is UEWLMDWOEJGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-6-9(11(14)16-7-2)10(13)8-12(3,4)15-5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate?
ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate has a molecular weight of 232.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-hydroxy-5-methoxy-5-methylhexanoate is sourced from PubChem (CID 106676381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).