ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate

C13H22O2 — CID 14526716

IUPACethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(/C)C(C)CC=C(C)C
InChIInChI=1S/C13H22O2/c1-6-15-13(14)9-12(5)11(4)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3/b12-9-
InChIKeySTDNJDCQQOGKLV-XFXZXTDPSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds5

About ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate

ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate (PubChem CID 14526716) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
PubChem CID14526716
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(/C)C(C)CC=C(C)C
InChIInChI=1S/C13H22O2/c1-6-15-13(14)9-12(5)11(4)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3/b12-9-
InChIKeySTDNJDCQQOGKLV-XFXZXTDPSA-N
XLogP3.49
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 ≤ 53.49
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

ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
CID 92533833
ethyl 2-formamido-5-methylhex-4-enoate
CID 10465363
CID 59042173
CID 59042173
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
CID 163407308
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
CID 57369572
CID 57369572

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate?
The IUPAC name of ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate (CID 14526716) is ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate is CCOC(=O)/C=C(/C)C(C)CC=C(C)C.
What is the InChIKey of ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate?
The InChIKey is STDNJDCQQOGKLV-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-15-13(14)9-12(5)11(4)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3/b12-9-.
What are the key properties of ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate?
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate is sourced from PubChem (CID 14526716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).