(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid

C12H18O5 — CID 90182561

IUPAC(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
SMILESCCOC(=O)OC1/C=C\CC(C(=O)O)CCC1
InChIInChI=1S/C12H18O5/c1-2-16-12(15)17-10-7-3-5-9(11(13)14)6-4-8-10/h3,7,9-10H,2,4-6,8H2,1H3,(H,13,14)/b7-3-
InChIKeySAVGBDUWIUEPDV-CLTKARDFSA-N
MW242.27 g/mol
LogP2.36
Rot. Bonds3

About (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid

(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid (PubChem CID 90182561) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
PubChem CID90182561
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
SMILESCCOC(=O)OC1/C=C\CC(C(=O)O)CCC1
InChIInChI=1S/C12H18O5/c1-2-16-12(15)17-10-7-3-5-9(11(13)14)6-4-8-10/h3,7,9-10H,2,4-6,8H2,1H3,(H,13,14)/b7-3-
InChIKeySAVGBDUWIUEPDV-CLTKARDFSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
The IUPAC name of (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid (CID 90182561) is (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid.
What is the SMILES notation for (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
The canonical SMILES for (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid is CCOC(=O)OC1/C=C\CC(C(=O)O)CCC1.
What is the InChIKey of (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
The InChIKey is SAVGBDUWIUEPDV-CLTKARDFSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-16-12(15)17-10-7-3-5-9(11(13)14)6-4-8-10/h3,7,9-10H,2,4-6,8H2,1H3,(H,13,14)/b7-3-.
What are the key properties of (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid is sourced from PubChem (CID 90182561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).