methyl 2-butyl-2-(hydroxymethyl)hexanoate

C12H24O3 — CID 175319412

IUPACmethyl 2-butyl-2-(hydroxymethyl)hexanoate
SMILESCCCCC(CO)(CCCC)C(=O)OC
InChIInChI=1S/C12H24O3/c1-4-6-8-12(10-13,9-7-5-2)11(14)15-3/h13H,4-10H2,1-3H3
InChIKeyZVWSQCZNNOXUHD-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds8

About methyl 2-butyl-2-(hydroxymethyl)hexanoate

methyl 2-butyl-2-(hydroxymethyl)hexanoate (PubChem CID 175319412) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is methyl 2-butyl-2-(hydroxymethyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-butyl-2-(hydroxymethyl)hexanoate
PubChem CID175319412
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namemethyl 2-butyl-2-(hydroxymethyl)hexanoate
SMILESCCCCC(CO)(CCCC)C(=O)OC
InChIInChI=1S/C12H24O3/c1-4-6-8-12(10-13,9-7-5-2)11(14)15-3/h13H,4-10H2,1-3H3
InChIKeyZVWSQCZNNOXUHD-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-(acetyloxymethyl)-2-butylhexanoate
CID 174735113
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
methyl 2,2-diethyl-10-hydroxydecanoate
CID 154931124
3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 159574847
methyl 5-amino-2,2-diethylpentanoate
CID 18784900
methyl 2-methoxy-2-methylhexanoate
CID 91619299
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
bromo 2,2-dibutylhexanoate
CID 90814131
methyl 2-butyl-2-(dimethylamino)hexanoate
CID 598500
dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
CID 23726696
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-2-(hydroxymethyl)hexanoate?
The IUPAC name of methyl 2-butyl-2-(hydroxymethyl)hexanoate (CID 175319412) is methyl 2-butyl-2-(hydroxymethyl)hexanoate.
What is the SMILES notation for methyl 2-butyl-2-(hydroxymethyl)hexanoate?
The canonical SMILES for methyl 2-butyl-2-(hydroxymethyl)hexanoate is CCCCC(CO)(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-butyl-2-(hydroxymethyl)hexanoate?
The InChIKey is ZVWSQCZNNOXUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-8-12(10-13,9-7-5-2)11(14)15-3/h13H,4-10H2,1-3H3.
What are the key properties of methyl 2-butyl-2-(hydroxymethyl)hexanoate?
methyl 2-butyl-2-(hydroxymethyl)hexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-2-(hydroxymethyl)hexanoate is sourced from PubChem (CID 175319412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).