(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid

C13H20O5 — CID 90182948

IUPAC(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid
SMILESCCOC(=O)OC1/C=C\CC(C)(C(=O)O)CCC1
InChIInChI=1S/C13H20O5/c1-3-17-12(16)18-10-6-4-8-13(2,11(14)15)9-5-7-10/h4,6,10H,3,5,7-9H2,1-2H3,(H,14,15)/b6-4-
InChIKeyWBHMHHSFJAQCQC-XQRVVYSFSA-N
MW256.30 g/mol
LogP2.75
Rot. Bonds3

About (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid

(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid (PubChem CID 90182948) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid
PubChem CID90182948
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid
SMILESCCOC(=O)OC1/C=C\CC(C)(C(=O)O)CCC1
InChIInChI=1S/C13H20O5/c1-3-17-12(16)18-10-6-4-8-13(2,11(14)15)9-5-7-10/h4,6,10H,3,5,7-9H2,1-2H3,(H,14,15)/b6-4-
InChIKeyWBHMHHSFJAQCQC-XQRVVYSFSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.75
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-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid?
The IUPAC name of (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid (CID 90182948) is (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid.
What is the SMILES notation for (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid?
The canonical SMILES for (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid is CCOC(=O)OC1/C=C\CC(C)(C(=O)O)CCC1.
What is the InChIKey of (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid?
The InChIKey is WBHMHHSFJAQCQC-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-17-12(16)18-10-6-4-8-13(2,11(14)15)9-5-7-10/h4,6,10H,3,5,7-9H2,1-2H3,(H,14,15)/b6-4-.
What are the key properties of (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid?
(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid is sourced from PubChem (CID 90182948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).