ethyl (2E,6E)-2-methylnona-2,6,8-trienoate

C12H18O2 — CID 121011466

IUPACethyl (2E,6E)-2-methylnona-2,6,8-trienoate
SMILESC=C/C=C/CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-9-10-11(3)12(13)14-5-2/h4,6-7,10H,1,5,8-9H2,2-3H3/b7-6+,11-10+
InChIKeyPYLVDHMRTFNTBZ-MVQNEBOGSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds6

About ethyl (2E,6E)-2-methylnona-2,6,8-trienoate

ethyl (2E,6E)-2-methylnona-2,6,8-trienoate (PubChem CID 121011466) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl (2E,6E)-2-methylnona-2,6,8-trienoate.

Molecular Properties

Compound Nameethyl (2E,6E)-2-methylnona-2,6,8-trienoate
PubChem CID121011466
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl (2E,6E)-2-methylnona-2,6,8-trienoate
SMILESC=C/C=C/CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-9-10-11(3)12(13)14-5-2/h4,6-7,10H,1,5,8-9H2,2-3H3/b7-6+,11-10+
InChIKeyPYLVDHMRTFNTBZ-MVQNEBOGSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E,6E)-2-methylnona-2,6,8-trienoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
CID 10035972
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
ethyl (E)-2-methylpent-2-enoate
CID 6436311
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
(3E)-8-methylnona-1,3,7-triene
CID 16752433
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
CID 143023686
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
diethyl 2-methylpent-2-enedioate
CID 592902

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E)-2-methylnona-2,6,8-trienoate?
The IUPAC name of ethyl (2E,6E)-2-methylnona-2,6,8-trienoate (CID 121011466) is ethyl (2E,6E)-2-methylnona-2,6,8-trienoate.
What is the SMILES notation for ethyl (2E,6E)-2-methylnona-2,6,8-trienoate?
The canonical SMILES for ethyl (2E,6E)-2-methylnona-2,6,8-trienoate is C=C/C=C/CC/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,6E)-2-methylnona-2,6,8-trienoate?
The InChIKey is PYLVDHMRTFNTBZ-MVQNEBOGSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-7-8-9-10-11(3)12(13)14-5-2/h4,6-7,10H,1,5,8-9H2,2-3H3/b7-6+,11-10+.
What are the key properties of ethyl (2E,6E)-2-methylnona-2,6,8-trienoate?
ethyl (2E,6E)-2-methylnona-2,6,8-trienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E)-2-methylnona-2,6,8-trienoate is sourced from PubChem (CID 121011466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).