2-ethoxycarbonyl-2-ethylpent-4-enoic acid

C10H16O4 — CID 87995224

IUPAC2-ethoxycarbonyl-2-ethylpent-4-enoic acid
SMILESC=CCC(CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-10(5-2,8(11)12)9(13)14-6-3/h4H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyBTWHEBRTKMYBRU-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.61
Rot. Bonds6

About 2-ethoxycarbonyl-2-ethylpent-4-enoic acid

2-ethoxycarbonyl-2-ethylpent-4-enoic acid (PubChem CID 87995224) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethylpent-4-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethylpent-4-enoic acid
PubChem CID87995224
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-ethoxycarbonyl-2-ethylpent-4-enoic acid
SMILESC=CCC(CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-10(5-2,8(11)12)9(13)14-6-3/h4H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyBTWHEBRTKMYBRU-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethylpent-4-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethylpent-4-enoic acid (CID 87995224) is 2-ethoxycarbonyl-2-ethylpent-4-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethylpent-4-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethylpent-4-enoic acid is C=CCC(CC)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-ethylpent-4-enoic acid?
The InChIKey is BTWHEBRTKMYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7-10(5-2,8(11)12)9(13)14-6-3/h4H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 2-ethoxycarbonyl-2-ethylpent-4-enoic acid?
2-ethoxycarbonyl-2-ethylpent-4-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethylpent-4-enoic acid is sourced from PubChem (CID 87995224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).