2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid

C13H24O4 — CID 103974556

IUPAC2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
SMILESCCOC(=O)C(CC)(CCCC(C)C)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-13(11(14)15,12(16)17-6-2)9-7-8-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyQAIWHLJXWZFDOP-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.86
Rot. Bonds8

About 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid

2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid (PubChem CID 103974556) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
PubChem CID103974556
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
SMILESCCOC(=O)C(CC)(CCCC(C)C)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-13(11(14)15,12(16)17-6-2)9-7-8-10(3)4/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyQAIWHLJXWZFDOP-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.86
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

2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
CID 106460140
1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
CID 91725837
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
CID 139661267
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid (CID 103974556) is 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid is CCOC(=O)C(CC)(CCCC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid?
The InChIKey is QAIWHLJXWZFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-13(11(14)15,12(16)17-6-2)9-7-8-10(3)4/h10H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid?
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid is sourced from PubChem (CID 103974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).