methyl 4-cyano-3-hydroxy-4-methylpentanoate

C8H13NO3 — CID 22723506

IUPACmethyl 4-cyano-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)CC(O)C(C)(C)C#N
InChIInChI=1S/C8H13NO3/c1-8(2,5-9)6(10)4-7(11)12-3/h6,10H,4H2,1-3H3
InChIKeyMVNXLTBXKCLPLI-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.46
Rot. Bonds3

About methyl 4-cyano-3-hydroxy-4-methylpentanoate

methyl 4-cyano-3-hydroxy-4-methylpentanoate (PubChem CID 22723506) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 4-cyano-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-hydroxy-4-methylpentanoate
PubChem CID22723506
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 4-cyano-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)CC(O)C(C)(C)C#N
InChIInChI=1S/C8H13NO3/c1-8(2,5-9)6(10)4-7(11)12-3/h6,10H,4H2,1-3H3
InChIKeyMVNXLTBXKCLPLI-UHFFFAOYSA-N
XLogP0.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 3-cyanopentanedioate
CID 14911868
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 4-ethyl-3-hydroxy-4,6,6,7,7-pentamethyloctanoate
CID 91121326
4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
CID 142227153
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
methyl 4-cyano-3-methylbutanoate
CID 83479099
methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 55206623
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
CID 88550662
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl 4-cyano-3-hydroxy-4-methylpentanoate (CID 22723506) is methyl 4-cyano-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl 4-cyano-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl 4-cyano-3-hydroxy-4-methylpentanoate is COC(=O)CC(O)C(C)(C)C#N.
What is the InChIKey of methyl 4-cyano-3-hydroxy-4-methylpentanoate?
The InChIKey is MVNXLTBXKCLPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,5-9)6(10)4-7(11)12-3/h6,10H,4H2,1-3H3.
What are the key properties of methyl 4-cyano-3-hydroxy-4-methylpentanoate?
methyl 4-cyano-3-hydroxy-4-methylpentanoate has a molecular weight of 171.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 22723506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).