ethyl (2E,4E)-4-methylnona-2,4-dienoate

C12H20O2 — CID 121007726

IUPACethyl (2E,4E)-4-methylnona-2,4-dienoate
SMILESCCCC/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-11(3)9-10-12(13)14-5-2/h8-10H,4-7H2,1-3H3/b10-9+,11-8+
InChIKeyDOELESRVXVVKRO-RUFFMTGISA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds6

About ethyl (2E,4E)-4-methylnona-2,4-dienoate

ethyl (2E,4E)-4-methylnona-2,4-dienoate (PubChem CID 121007726) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2E,4E)-4-methylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-4-methylnona-2,4-dienoate
PubChem CID121007726
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2E,4E)-4-methylnona-2,4-dienoate
SMILESCCCC/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-11(3)9-10-12(13)14-5-2/h8-10H,4-7H2,1-3H3/b10-9+,11-8+
InChIKeyDOELESRVXVVKRO-RUFFMTGISA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
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'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
CID 102080513
dibutyltin;diethyl (Z)-but-2-enedioate
CID 87233994
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
CID 130446765
dibutyl decanedioate;diethyl (Z)-but-2-enedioate
CID 175520269
(2E,4Z)-4-methylnona-2,4-diene
CID 139728618
4-methylnona-2,4-diene
CID 123785331
CID 57489595
CID 57489595
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-4-methylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-4-methylnona-2,4-dienoate (CID 121007726) is ethyl (2E,4E)-4-methylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-4-methylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-4-methylnona-2,4-dienoate is CCCC/C=C(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E)-4-methylnona-2,4-dienoate?
The InChIKey is DOELESRVXVVKRO-RUFFMTGISA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-7-8-11(3)9-10-12(13)14-5-2/h8-10H,4-7H2,1-3H3/b10-9+,11-8+.
What are the key properties of ethyl (2E,4E)-4-methylnona-2,4-dienoate?
ethyl (2E,4E)-4-methylnona-2,4-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-4-methylnona-2,4-dienoate is sourced from PubChem (CID 121007726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).