2-ethoxycarbonyl-2-ethylpentanoic acid

C10H18O4 — CID 87795154

IUPAC2-ethoxycarbonyl-2-ethylpentanoic acid
SMILESCCCC(CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-4-7-10(5-2,8(11)12)9(13)14-6-3/h4-7H2,1-3H3,(H,11,12)
InChIKeyFZZDLZFVKDIVAK-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds6

About 2-ethoxycarbonyl-2-ethylpentanoic acid

2-ethoxycarbonyl-2-ethylpentanoic acid (PubChem CID 87795154) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethylpentanoic acid
PubChem CID87795154
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-ethoxycarbonyl-2-ethylpentanoic acid
SMILESCCCC(CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-4-7-10(5-2,8(11)12)9(13)14-6-3/h4-7H2,1-3H3,(H,11,12)
InChIKeyFZZDLZFVKDIVAK-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethylpentanoic acid (CID 87795154) is 2-ethoxycarbonyl-2-ethylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethylpentanoic acid is CCCC(CC)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-ethylpentanoic acid?
The InChIKey is FZZDLZFVKDIVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-7-10(5-2,8(11)12)9(13)14-6-3/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-ethoxycarbonyl-2-ethylpentanoic acid?
2-ethoxycarbonyl-2-ethylpentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethylpentanoic acid is sourced from PubChem (CID 87795154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).