ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate

C11H22O4 — CID 167600424

IUPACethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate
SMILESCCOC(=O)C(C)C(CO)C(CC)OC
InChIInChI=1S/C11H22O4/c1-5-10(14-4)9(7-12)8(3)11(13)15-6-2/h8-10,12H,5-7H2,1-4H3
InChIKeyUDACKNMLKORHII-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.22
Rot. Bonds7

About ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate

ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate (PubChem CID 167600424) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate
PubChem CID167600424
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate
SMILESCCOC(=O)C(C)C(CO)C(CC)OC
InChIInChI=1S/C11H22O4/c1-5-10(14-4)9(7-12)8(3)11(13)15-6-2/h8-10,12H,5-7H2,1-4H3
InChIKeyUDACKNMLKORHII-UHFFFAOYSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl 2-methoxybutanoate
CID 59767959
(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate?
The IUPAC name of ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate (CID 167600424) is ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate is CCOC(=O)C(C)C(CO)C(CC)OC.
What is the InChIKey of ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate?
The InChIKey is UDACKNMLKORHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-10(14-4)9(7-12)8(3)11(13)15-6-2/h8-10,12H,5-7H2,1-4H3.
What are the key properties of ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate?
ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate has a molecular weight of 218.29 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate is sourced from PubChem (CID 167600424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).