ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate

C20H34O3 — CID 12585001

IUPACethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
SMILESCCOC(=O)C1CCCCCC/C=C/CCCCCCCC1=O
InChIInChI=1S/C20H34O3/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(18)21/h3-4,18H,2,5-17H2,1H3/b4-3+
InChIKeyBBGRBARQFCOBFK-ONEGZZNKSA-N
MW322.49 g/mol
LogP5.38
Rot. Bonds2

About ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate

ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate (PubChem CID 12585001) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
PubChem CID12585001
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Nameethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
SMILESCCOC(=O)C1CCCCCC/C=C/CCCCCCCC1=O
InChIInChI=1S/C20H34O3/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(18)21/h3-4,18H,2,5-17H2,1H3/b4-3+
InChIKeyBBGRBARQFCOBFK-ONEGZZNKSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
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 ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
The IUPAC name of ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate (CID 12585001) is ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate.
What is the SMILES notation for ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
The canonical SMILES for ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate is CCOC(=O)C1CCCCCC/C=C/CCCCCCCC1=O.
What is the InChIKey of ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
The InChIKey is BBGRBARQFCOBFK-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(18)21/h3-4,18H,2,5-17H2,1H3/b4-3+.
What are the key properties of ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate has a molecular weight of 322.49 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate is sourced from PubChem (CID 12585001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).