ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate

C23H34O3 — CID 71098257

IUPACethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC/C=C\C/C=C\C/C=C\1)OCC
InChIInChI=1S/C23H34O3/c1-4-25-21(22(24)26-5-2)17-13-16-20-23(3)18-14-11-9-7-6-8-10-12-15-19-23/h7-10,14-16,18-21H,4-6,11-13,17H2,1-3H3/b9-7-,10-8-,18-14-,19-15?,20-16-
InChIKeyRXUKJDYEYCNQND-UVZANTPDSA-N
MW358.52 g/mol
LogP5.71
Rot. Bonds8

About ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate

ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate (PubChem CID 71098257) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
PubChem CID71098257
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Nameethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC/C=C\C/C=C\C/C=C\1)OCC
InChIInChI=1S/C23H34O3/c1-4-25-21(22(24)26-5-2)17-13-16-20-23(3)18-14-11-9-7-6-8-10-12-15-19-23/h7-10,14-16,18-21H,4-6,11-13,17H2,1-3H3/b9-7-,10-8-,18-14-,19-15?,20-16-
InChIKeyRXUKJDYEYCNQND-UVZANTPDSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
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 ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
The IUPAC name of ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate (CID 71098257) is ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate.
What is the SMILES notation for ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
The canonical SMILES for ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate is CCOC(=O)C(CC/C=C\C1(C)C=CC/C=C\C/C=C\C/C=C\1)OCC.
What is the InChIKey of ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
The InChIKey is RXUKJDYEYCNQND-UVZANTPDSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-25-21(22(24)26-5-2)17-13-16-20-23(3)18-14-11-9-7-6-8-10-12-15-19-23/h7-10,14-16,18-21H,4-6,11-13,17H2,1-3H3/b9-7-,10-8-,18-14-,19-15?,20-16-.
What are the key properties of ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate?
ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate has a molecular weight of 358.52 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate is sourced from PubChem (CID 71098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).