methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate

C11H22O3 — CID 10241957

IUPACmethyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
SMILESCOC(=O)CCC(CCO)C(C)(C)C
InChIInChI=1S/C11H22O3/c1-11(2,3)9(7-8-12)5-6-10(13)14-4/h9,12H,5-8H2,1-4H3
InChIKeyMEMVLSUAMVPJML-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate

methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate (PubChem CID 10241957) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
PubChem CID10241957
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
SMILESCOC(=O)CCC(CCO)C(C)(C)C
InChIInChI=1S/C11H22O3/c1-11(2,3)9(7-8-12)5-6-10(13)14-4/h9,12H,5-8H2,1-4H3
InChIKeyMEMVLSUAMVPJML-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
CID 174747594
methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
CID 106353436
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133
methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
CID 118887519
dimethyl 4-methylheptanedioate
CID 521222
4-(2-aminoethyl)-N-(4-hydroxybutan-2-yl)-5,5-dimethylhexanamide
CID 83177791
3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
CID 164741841
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
methyl 5,7-dihydroxyheptanoate
CID 123290947
methane;methyl 3-hydroxypropanoate
CID 165023436
methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
CID 104891908

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate?
The IUPAC name of methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate (CID 10241957) is methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate.
What is the SMILES notation for methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate?
The canonical SMILES for methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate is COC(=O)CCC(CCO)C(C)(C)C.
What is the InChIKey of methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate?
The InChIKey is MEMVLSUAMVPJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-11(2,3)9(7-8-12)5-6-10(13)14-4/h9,12H,5-8H2,1-4H3.
What are the key properties of methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate?
methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate has a molecular weight of 202.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate is sourced from PubChem (CID 10241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).