ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate

C11H18O3 — CID 10512168

IUPACethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
SMILESC=CCC/C(OC)=C(/C)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-7-8-10(13-4)9(3)11(12)14-6-2/h5H,1,6-8H2,2-4H3/b10-9+
InChIKeyNPCJYDSGRPHSIO-MDZDMXLPSA-N
MW198.26 g/mol
LogP2.44
Rot. Bonds6

About ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate

ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate (PubChem CID 10512168) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
PubChem CID10512168
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
SMILESC=CCC/C(OC)=C(/C)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-7-8-10(13-4)9(3)11(12)14-6-2/h5H,1,6-8H2,2-4H3/b10-9+
InChIKeyNPCJYDSGRPHSIO-MDZDMXLPSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Butyl hex-2-enoate
CID 575426
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate (CID 10512168) is ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate is C=CCC/C(OC)=C(/C)C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate?
The InChIKey is NPCJYDSGRPHSIO-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-8-10(13-4)9(3)11(12)14-6-2/h5H,1,6-8H2,2-4H3/b10-9+.
What are the key properties of ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate?
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate has a molecular weight of 198.26 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate is sourced from PubChem (CID 10512168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).