3-ethoxycarbonylhex-5-enoic acid

C9H14O4 — CID 56850443

IUPAC3-ethoxycarbonylhex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-5-7(6-8(10)11)9(12)13-4-2/h3,7H,1,4-6H2,2H3,(H,10,11)
InChIKeyCJEQZKBVYNVAQI-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds6

About 3-ethoxycarbonylhex-5-enoic acid

3-ethoxycarbonylhex-5-enoic acid (PubChem CID 56850443) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-ethoxycarbonylhex-5-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonylhex-5-enoic acid
PubChem CID56850443
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-ethoxycarbonylhex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-5-7(6-8(10)11)9(12)13-4-2/h3,7H,1,4-6H2,2H3,(H,10,11)
InChIKeyCJEQZKBVYNVAQI-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxycarbonylhex-5-enoic acid?
The IUPAC name of 3-ethoxycarbonylhex-5-enoic acid (CID 56850443) is 3-ethoxycarbonylhex-5-enoic acid.
What is the SMILES notation for 3-ethoxycarbonylhex-5-enoic acid?
The canonical SMILES for 3-ethoxycarbonylhex-5-enoic acid is C=CCC(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonylhex-5-enoic acid?
The InChIKey is CJEQZKBVYNVAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-7(6-8(10)11)9(12)13-4-2/h3,7H,1,4-6H2,2H3,(H,10,11).
What are the key properties of 3-ethoxycarbonylhex-5-enoic acid?
3-ethoxycarbonylhex-5-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylhex-5-enoic acid is sourced from PubChem (CID 56850443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).