ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate

C13H22O2 — CID 129216280

IUPACethyl (2E)-2,3,7-trimethylocta-2,6-dienoate
SMILESCCOC(=O)/C(C)=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-6-15-13(14)12(5)11(4)9-7-8-10(2)3/h8H,6-7,9H2,1-5H3/b12-11+
InChIKeyMDHZSKWEFABKKL-VAWYXSNFSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds5

About ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate

ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate (PubChem CID 129216280) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2,3,7-trimethylocta-2,6-dienoate
PubChem CID129216280
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (2E)-2,3,7-trimethylocta-2,6-dienoate
SMILESCCOC(=O)/C(C)=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-6-15-13(14)12(5)11(4)9-7-8-10(2)3/h8H,6-7,9H2,1-5H3/b12-11+
InChIKeyMDHZSKWEFABKKL-VAWYXSNFSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2,3,7-trimethylocta-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)-2,3,7-trimethylocta-2,6-dienoate?
The IUPAC name of ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate (CID 129216280) is ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate is CCOC(=O)/C(C)=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate?
The InChIKey is MDHZSKWEFABKKL-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-15-13(14)12(5)11(4)9-7-8-10(2)3/h8H,6-7,9H2,1-5H3/b12-11+.
What are the key properties of ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate?
ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2,3,7-trimethylocta-2,6-dienoate is sourced from PubChem (CID 129216280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).