ethyl 2-(2-methylpropanoyl)hexanoate

C12H22O3 — CID 13421742

IUPACethyl 2-(2-methylpropanoyl)hexanoate
SMILESCCCCC(C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C12H22O3/c1-5-7-8-10(11(13)9(3)4)12(14)15-6-2/h9-10H,5-8H2,1-4H3
InChIKeyHORVWWQDQXVKLS-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-(2-methylpropanoyl)hexanoate

ethyl 2-(2-methylpropanoyl)hexanoate (PubChem CID 13421742) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-(2-methylpropanoyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropanoyl)hexanoate
PubChem CID13421742
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-(2-methylpropanoyl)hexanoate
SMILESCCCCC(C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C12H22O3/c1-5-7-8-10(11(13)9(3)4)12(14)15-6-2/h9-10H,5-8H2,1-4H3
InChIKeyHORVWWQDQXVKLS-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methylpropanoyl)-5-oxohexanoate
CID 86052500
ethyl 2-carbamoylhexanoate
CID 13444608
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-methylhexanoate
CID 12714009
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
4-butyl-2-methyloctan-3-one
CID 171426152
ethyl 2-acetyltridecanoate
CID 539486
4-amino-2-methyloctan-3-one;methanamine
CID 167521180
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
bis[2-(2-ethoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278843
ethyl 2-acetyl-8-methylnonanoate
CID 18370281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropanoyl)hexanoate?
The IUPAC name of ethyl 2-(2-methylpropanoyl)hexanoate (CID 13421742) is ethyl 2-(2-methylpropanoyl)hexanoate.
What is the SMILES notation for ethyl 2-(2-methylpropanoyl)hexanoate?
The canonical SMILES for ethyl 2-(2-methylpropanoyl)hexanoate is CCCCC(C(=O)OCC)C(=O)C(C)C.
What is the InChIKey of ethyl 2-(2-methylpropanoyl)hexanoate?
The InChIKey is HORVWWQDQXVKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-10(11(13)9(3)4)12(14)15-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(2-methylpropanoyl)hexanoate?
ethyl 2-(2-methylpropanoyl)hexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropanoyl)hexanoate is sourced from PubChem (CID 13421742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).