ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate

C12H20O2 — CID 88840952

IUPACethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C=C/CC(C)C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)11(4)9-7-6-8-10(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+,11-9+
InChIKeyROAUHFZVSJOYJD-RXUIJTJXSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds5

About ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate

ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate (PubChem CID 88840952) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
PubChem CID88840952
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C=C/CC(C)C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)11(4)9-7-6-8-10(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+,11-9+
InChIKeyROAUHFZVSJOYJD-RXUIJTJXSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
ethyl (2E,4E)-6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
CID 15215965
(2Z,4Z)-7-methylocta-2,4-dien-2-amine
CID 155315035
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (2E,4E,7S)-10-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-2-methyldeca-2,4-dienoate
CID 71608959

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate (CID 88840952) is ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate is CCOC(=O)/C(C)=C/C=C/CC(C)C.
What is the InChIKey of ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate?
The InChIKey is ROAUHFZVSJOYJD-RXUIJTJXSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-12(13)11(4)9-7-6-8-10(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+,11-9+.
What are the key properties of ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate?
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate is sourced from PubChem (CID 88840952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).