ethyl (2E)-4,8-dimethylnona-2,7-dienoate

C13H22O2 — CID 11830711

IUPACethyl (2E)-4,8-dimethylnona-2,7-dienoate
SMILESCCOC(=O)/C=C/C(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-15-13(14)10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3/b10-9+
InChIKeyBFRVWUBZABBEFX-MDZDMXLPSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds6

About ethyl (2E)-4,8-dimethylnona-2,7-dienoate

ethyl (2E)-4,8-dimethylnona-2,7-dienoate (PubChem CID 11830711) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (2E)-4,8-dimethylnona-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E)-4,8-dimethylnona-2,7-dienoate
PubChem CID11830711
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (2E)-4,8-dimethylnona-2,7-dienoate
SMILESCCOC(=O)/C=C/C(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-15-13(14)10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3/b10-9+
InChIKeyBFRVWUBZABBEFX-MDZDMXLPSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
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'}

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Related Compounds

butyl 4,8-dimethylnona-2,7-dienoate
CID 123347847
(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one
CID 91460202
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
1-diethoxyphosphoryl-3,7-dimethylocta-1,6-diene
CID 123175625
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
CID 92533833
ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate
CID 102367869
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771
ethyl (E)-5-acetyloxy-4-methylhept-2-enoate
CID 14101659
1-bromo-3,7-dimethylocta-1,6-diene
CID 154265835

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4,8-dimethylnona-2,7-dienoate?
The IUPAC name of ethyl (2E)-4,8-dimethylnona-2,7-dienoate (CID 11830711) is ethyl (2E)-4,8-dimethylnona-2,7-dienoate.
What is the SMILES notation for ethyl (2E)-4,8-dimethylnona-2,7-dienoate?
The canonical SMILES for ethyl (2E)-4,8-dimethylnona-2,7-dienoate is CCOC(=O)/C=C/C(C)CCC=C(C)C.
What is the InChIKey of ethyl (2E)-4,8-dimethylnona-2,7-dienoate?
The InChIKey is BFRVWUBZABBEFX-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-13(14)10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3/b10-9+.
What are the key properties of ethyl (2E)-4,8-dimethylnona-2,7-dienoate?
ethyl (2E)-4,8-dimethylnona-2,7-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4,8-dimethylnona-2,7-dienoate is sourced from PubChem (CID 11830711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).