tert-butyl 2-(hydroxymethyl)-4-methylpentanoate

C11H22O3 — CID 86048935

IUPACtert-butyl 2-(hydroxymethyl)-4-methylpentanoate
SMILESCC(C)CC(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3/c1-8(2)6-9(7-12)10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3
InChIKeySNQAEVOEZLLMIN-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-(hydroxymethyl)-4-methylpentanoate

tert-butyl 2-(hydroxymethyl)-4-methylpentanoate (PubChem CID 86048935) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-methylpentanoate
PubChem CID86048935
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-methylpentanoate
SMILESCC(C)CC(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3/c1-8(2)6-9(7-12)10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3
InChIKeySNQAEVOEZLLMIN-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl 2-isocyano-4-methylpentanoate
CID 75168707
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl N-(1-hydroxy-4-methylpentan-2-yl)oxycarbamate
CID 105492969
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
tert-butyl 2-(2-methylpropyl)-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoate
CID 158540777
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-methylpentanoate (CID 86048935) is tert-butyl 2-(hydroxymethyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-methylpentanoate is CC(C)CC(CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-methylpentanoate?
The InChIKey is SNQAEVOEZLLMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-8(2)6-9(7-12)10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-methylpentanoate?
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate has a molecular weight of 202.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-methylpentanoate is sourced from PubChem (CID 86048935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).