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

C10H16O2 — CID 14656041

IUPACethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate
SMILESC/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C10H16O2/c1-5-8(3)7-9(4)10(11)12-6-2/h5,7H,6H2,1-4H3/b8-5+,9-7+
InChIKeyWHEGCZMTNYZFOC-OCIXRKKMSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds3

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

ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate (PubChem CID 14656041) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate
PubChem CID14656041
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate
SMILESC/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C10H16O2/c1-5-8(3)7-9(4)10(11)12-6-2/h5,7H,6H2,1-4H3/b8-5+,9-7+
InChIKeyWHEGCZMTNYZFOC-OCIXRKKMSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate (CID 14656041) is ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate is C/C=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate?
The InChIKey is WHEGCZMTNYZFOC-OCIXRKKMSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-8(3)7-9(4)10(11)12-6-2/h5,7H,6H2,1-4H3/b8-5+,9-7+.
What are the key properties of ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate?
ethyl (2E,4E)-2,4-dimethylhexa-2,4-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 3 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-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 14656041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).