ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate

C22H38O4 — CID 100941297

IUPACethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
SMILESCCOC(=O)CCCC/C1=C(\C(=O)OCC)CCCCCCCCCC1
InChIInChI=1S/C22H38O4/c1-3-25-21(23)18-14-13-16-19-15-11-9-7-5-6-8-10-12-17-20(19)22(24)26-4-2/h3-18H2,1-2H3/b20-19-
InChIKeyPOAFCCQAQICDTF-VXPUYCOJSA-N
MW366.54 g/mol
LogP5.88
Rot. Bonds8

About ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate

ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate (PubChem CID 100941297) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
PubChem CID100941297
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
SMILESCCOC(=O)CCCC/C1=C(\C(=O)OCC)CCCCCCCCCC1
InChIInChI=1S/C22H38O4/c1-3-25-21(23)18-14-13-16-19-15-11-9-7-5-6-8-10-12-17-20(19)22(24)26-4-2/h3-18H2,1-2H3/b20-19-
InChIKeyPOAFCCQAQICDTF-VXPUYCOJSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 21403262
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Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate?
The IUPAC name of ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate (CID 100941297) is ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate.
What is the SMILES notation for ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate?
The canonical SMILES for ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate is CCOC(=O)CCCC/C1=C(\C(=O)OCC)CCCCCCCCCC1.
What is the InChIKey of ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate?
The InChIKey is POAFCCQAQICDTF-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-25-21(23)18-14-13-16-19-15-11-9-7-5-6-8-10-12-17-20(19)22(24)26-4-2/h3-18H2,1-2H3/b20-19-.
What are the key properties of ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate?
ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate has a molecular weight of 366.54 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate is sourced from PubChem (CID 100941297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).