ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate

C12H18O5 — CID 101254295

IUPACethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate
SMILESCCOC(=O)/C=C/CC/C=C/COC(=O)OC
InChIInChI=1S/C12H18O5/c1-3-16-11(13)9-7-5-4-6-8-10-17-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7+
InChIKeyWYKBFSJUTIHQPM-CDJQDVQCSA-N
MW242.27 g/mol
LogP2.23
Rot. Bonds7

About ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate

ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate (PubChem CID 101254295) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate
PubChem CID101254295
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate
SMILESCCOC(=O)/C=C/CC/C=C/COC(=O)OC
InChIInChI=1S/C12H18O5/c1-3-16-11(13)9-7-5-4-6-8-10-17-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7+
InChIKeyWYKBFSJUTIHQPM-CDJQDVQCSA-N
XLogP2.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate?
The IUPAC name of ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate (CID 101254295) is ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate?
The canonical SMILES for ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate is CCOC(=O)/C=C/CC/C=C/COC(=O)OC.
What is the InChIKey of ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate?
The InChIKey is WYKBFSJUTIHQPM-CDJQDVQCSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-11(13)9-7-5-4-6-8-10-17-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7+.
What are the key properties of ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate?
ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate has a molecular weight of 242.27 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate is sourced from PubChem (CID 101254295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).