2,3,5-trimethylhexan-2-yl 2-methylpropanoate

C13H26O2 — CID 130218539

IUPAC2,3,5-trimethylhexan-2-yl 2-methylpropanoate
SMILESCC(C)CC(C)C(C)(C)OC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-9(2)8-11(5)13(6,7)15-12(14)10(3)4/h9-11H,8H2,1-7H3
InChIKeyYGQBEKUFJSGROE-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.65
Rot. Bonds5

About 2,3,5-trimethylhexan-2-yl 2-methylpropanoate

2,3,5-trimethylhexan-2-yl 2-methylpropanoate (PubChem CID 130218539) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,3,5-trimethylhexan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2,3,5-trimethylhexan-2-yl 2-methylpropanoate
PubChem CID130218539
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2,3,5-trimethylhexan-2-yl 2-methylpropanoate
SMILESCC(C)CC(C)C(C)(C)OC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-9(2)8-11(5)13(6,7)15-12(14)10(3)4/h9-11H,8H2,1-7H3
InChIKeyYGQBEKUFJSGROE-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577
silver;2,2,3,5-tetramethylhexanoic acid
CID 169177774
(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
CID 123371841
2-amino-3-[(2S)-2-amino-4-methylpentanoyl]oxy-3-methylbutanoic acid
CID 90956305
2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 153381891
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
CID 88512914
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
[1-(dimethylamino)-1-hydroxyethyl] 2-methylpropanoate
CID 153181636

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylhexan-2-yl 2-methylpropanoate?
The IUPAC name of 2,3,5-trimethylhexan-2-yl 2-methylpropanoate (CID 130218539) is 2,3,5-trimethylhexan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2,3,5-trimethylhexan-2-yl 2-methylpropanoate?
The canonical SMILES for 2,3,5-trimethylhexan-2-yl 2-methylpropanoate is CC(C)CC(C)C(C)(C)OC(=O)C(C)C.
What is the InChIKey of 2,3,5-trimethylhexan-2-yl 2-methylpropanoate?
The InChIKey is YGQBEKUFJSGROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(2)8-11(5)13(6,7)15-12(14)10(3)4/h9-11H,8H2,1-7H3.
What are the key properties of 2,3,5-trimethylhexan-2-yl 2-methylpropanoate?
2,3,5-trimethylhexan-2-yl 2-methylpropanoate has a molecular weight of 214.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylhexan-2-yl 2-methylpropanoate is sourced from PubChem (CID 130218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).