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

C11H18O2 — CID 11019497

IUPACethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate
SMILESCC/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C11H18O2/c1-5-7-9(3)8-10(4)11(12)13-6-2/h7-8H,5-6H2,1-4H3/b9-7+,10-8+
InChIKeyWIVKHDMDKQZPOY-FIFLTTCUSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds4

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

ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate (PubChem CID 11019497) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate
PubChem CID11019497
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate
SMILESCC/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C11H18O2/c1-5-7-9(3)8-10(4)11(12)13-6-2/h7-8H,5-6H2,1-4H3/b9-7+,10-8+
InChIKeyWIVKHDMDKQZPOY-FIFLTTCUSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Neryl propionate
CID 5365982
Isobutyl angelate
CID 5367807
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Geranyl propionate
CID 5355853
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Propyl deca-2,4-dienoate
CID 119922

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate (CID 11019497) is ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate is CC/C=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate?
The InChIKey is WIVKHDMDKQZPOY-FIFLTTCUSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7-9(3)8-10(4)11(12)13-6-2/h7-8H,5-6H2,1-4H3/b9-7+,10-8+.
What are the key properties of ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate?
ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2,4-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 11019497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).