tert-butyl 2-(hydroxymethyl)butanoate

C9H18O3 — CID 87790819

IUPACtert-butyl 2-(hydroxymethyl)butanoate
SMILESCCC(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-5-7(6-10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyDOFGWZQITDDVOW-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds3

About tert-butyl 2-(hydroxymethyl)butanoate

tert-butyl 2-(hydroxymethyl)butanoate (PubChem CID 87790819) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)butanoate
PubChem CID87790819
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nametert-butyl 2-(hydroxymethyl)butanoate
SMILESCCC(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-5-7(6-10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyDOFGWZQITDDVOW-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl 2-ethylhex-4-enoate
CID 141287366
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
tert-butyl 2-propyldecanoate
CID 141018568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)butanoate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)butanoate (CID 87790819) is tert-butyl 2-(hydroxymethyl)butanoate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)butanoate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)butanoate is CCC(CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)butanoate?
The InChIKey is DOFGWZQITDDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-7(6-10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)butanoate?
tert-butyl 2-(hydroxymethyl)butanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)butanoate is sourced from PubChem (CID 87790819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).