4,4-dimethylhexan-2-yl 2-methylpropanoate

C12H24O2 — CID 89041122

IUPAC4,4-dimethylhexan-2-yl 2-methylpropanoate
SMILESCCC(C)(C)CC(C)OC(=O)C(C)C
InChIInChI=1S/C12H24O2/c1-7-12(5,6)8-10(4)14-11(13)9(2)3/h9-10H,7-8H2,1-6H3
InChIKeyUAYJVESROQLUQF-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds5

About 4,4-dimethylhexan-2-yl 2-methylpropanoate

4,4-dimethylhexan-2-yl 2-methylpropanoate (PubChem CID 89041122) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4,4-dimethylhexan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name4,4-dimethylhexan-2-yl 2-methylpropanoate
PubChem CID89041122
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4,4-dimethylhexan-2-yl 2-methylpropanoate
SMILESCCC(C)(C)CC(C)OC(=O)C(C)C
InChIInChI=1S/C12H24O2/c1-7-12(5,6)8-10(4)14-11(13)9(2)3/h9-10H,7-8H2,1-6H3
InChIKeyUAYJVESROQLUQF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103
[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
3,6,6-trimethyloctan-4-amine
CID 89008923
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
3,3-dimethylpentane;ethane;methanol
CID 144527462
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
5,5-dimethyl-3-propan-2-ylheptan-2-ol
CID 156689554
[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
CID 16751426
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexan-2-yl 2-methylpropanoate?
The IUPAC name of 4,4-dimethylhexan-2-yl 2-methylpropanoate (CID 89041122) is 4,4-dimethylhexan-2-yl 2-methylpropanoate.
What is the SMILES notation for 4,4-dimethylhexan-2-yl 2-methylpropanoate?
The canonical SMILES for 4,4-dimethylhexan-2-yl 2-methylpropanoate is CCC(C)(C)CC(C)OC(=O)C(C)C.
What is the InChIKey of 4,4-dimethylhexan-2-yl 2-methylpropanoate?
The InChIKey is UAYJVESROQLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-7-12(5,6)8-10(4)14-11(13)9(2)3/h9-10H,7-8H2,1-6H3.
What are the key properties of 4,4-dimethylhexan-2-yl 2-methylpropanoate?
4,4-dimethylhexan-2-yl 2-methylpropanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexan-2-yl 2-methylpropanoate is sourced from PubChem (CID 89041122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).