2-ethoxycarbonyl-2,3-dimethylhexanoic acid

C11H20O4 — CID 107889825

IUPAC2-ethoxycarbonyl-2,3-dimethylhexanoic acid
SMILESCCCC(C)C(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-7-8(3)11(4,9(12)13)10(14)15-6-2/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyATZSSTKKOZAIBI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds6

About 2-ethoxycarbonyl-2,3-dimethylhexanoic acid

2-ethoxycarbonyl-2,3-dimethylhexanoic acid (PubChem CID 107889825) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2,3-dimethylhexanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2,3-dimethylhexanoic acid
PubChem CID107889825
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-ethoxycarbonyl-2,3-dimethylhexanoic acid
SMILESCCCC(C)C(C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-7-8(3)11(4,9(12)13)10(14)15-6-2/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyATZSSTKKOZAIBI-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
CID 118201125
2,3-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 107889835
magnesium;2-hexan-2-yl-2-methylpropanedioic acid;hydride
CID 174967737
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
CID 146295425
2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
CID 162556253
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
2-ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid
CID 91207203
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
CID 107889822
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2,3-dimethylhexanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2,3-dimethylhexanoic acid (CID 107889825) is 2-ethoxycarbonyl-2,3-dimethylhexanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2,3-dimethylhexanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2,3-dimethylhexanoic acid is CCCC(C)C(C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2,3-dimethylhexanoic acid?
The InChIKey is ATZSSTKKOZAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-7-8(3)11(4,9(12)13)10(14)15-6-2/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-ethoxycarbonyl-2,3-dimethylhexanoic acid?
2-ethoxycarbonyl-2,3-dimethylhexanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2,3-dimethylhexanoic acid is sourced from PubChem (CID 107889825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).