3-ethoxy-4-methylpent-4-enoic acid

C8H14O3 — CID 71755801

IUPAC3-ethoxy-4-methylpent-4-enoic acid
SMILESC=C(C)C(CC(=O)O)OCC
InChIInChI=1S/C8H14O3/c1-4-11-7(6(2)3)5-8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)
InChIKeyQUCGYSXIZNECFI-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.44
Rot. Bonds5

About 3-ethoxy-4-methylpent-4-enoic acid

3-ethoxy-4-methylpent-4-enoic acid (PubChem CID 71755801) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-ethoxy-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name3-ethoxy-4-methylpent-4-enoic acid
PubChem CID71755801
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-ethoxy-4-methylpent-4-enoic acid
SMILESC=C(C)C(CC(=O)O)OCC
InChIInChI=1S/C8H14O3/c1-4-11-7(6(2)3)5-8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)
InChIKeyQUCGYSXIZNECFI-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methylpent-4-enoic acid?
The IUPAC name of 3-ethoxy-4-methylpent-4-enoic acid (CID 71755801) is 3-ethoxy-4-methylpent-4-enoic acid.
What is the SMILES notation for 3-ethoxy-4-methylpent-4-enoic acid?
The canonical SMILES for 3-ethoxy-4-methylpent-4-enoic acid is C=C(C)C(CC(=O)O)OCC.
What is the InChIKey of 3-ethoxy-4-methylpent-4-enoic acid?
The InChIKey is QUCGYSXIZNECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-11-7(6(2)3)5-8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10).
What are the key properties of 3-ethoxy-4-methylpent-4-enoic acid?
3-ethoxy-4-methylpent-4-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methylpent-4-enoic acid is sourced from PubChem (CID 71755801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).