methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate

C9H18O3 — CID 86048899

IUPACmethyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCOC(=O)C(CO)CC(C)(C)C
InChIInChI=1S/C9H18O3/c1-9(2,3)5-7(6-10)8(11)12-4/h7,10H,5-6H2,1-4H3
InChIKeyIYWJDYTURQZZJH-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate

methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate (PubChem CID 86048899) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
PubChem CID86048899
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCOC(=O)C(CO)CC(C)(C)C
InChIInChI=1S/C9H18O3/c1-9(2,3)5-7(6-10)8(11)12-4/h7,10H,5-6H2,1-4H3
InChIKeyIYWJDYTURQZZJH-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate
CID 58443544
dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
CID 101071266
methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
CID 117242234
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
CID 87120669

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate (CID 86048899) is methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate is COC(=O)C(CO)CC(C)(C)C.
What is the InChIKey of methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate?
The InChIKey is IYWJDYTURQZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-9(2,3)5-7(6-10)8(11)12-4/h7,10H,5-6H2,1-4H3.
What are the key properties of methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate?
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 86048899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).