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

C9H14O2 — CID 10942677

IUPACethyl (2E,4E)-2-methylhexa-2,4-dienoate
SMILESC/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4,6-7H,5H2,1-3H3/b6-4+,8-7+
InChIKeyBTKGHSYBWGVHOE-GFGVWQOPSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

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

ethyl (2E,4E)-2-methylhexa-2,4-dienoate (PubChem CID 10942677) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (2E,4E)-2-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-methylhexa-2,4-dienoate
PubChem CID10942677
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (2E,4E)-2-methylhexa-2,4-dienoate
SMILESC/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4,6-7H,5H2,1-3H3/b6-4+,8-7+
InChIKeyBTKGHSYBWGVHOE-GFGVWQOPSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
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

Allyl methacrylate
CID 7274
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
2-Butenoic acid, ethyl ester
CID 12191
Allyl sorbate
CID 6435833
Isobutyl angelate
CID 5367807
Ethyl 3,3-dimethylacrylate
CID 12516
Ethyl trans-crotonate
CID 429065
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5323652
Butyl crotonate
CID 5366039
Sorbyl acetate
CID 5363491
Propyl crotonate
CID 5365824

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-methylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-methylhexa-2,4-dienoate (CID 10942677) is ethyl (2E,4E)-2-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-methylhexa-2,4-dienoate is C/C=C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E)-2-methylhexa-2,4-dienoate?
The InChIKey is BTKGHSYBWGVHOE-GFGVWQOPSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4,6-7H,5H2,1-3H3/b6-4+,8-7+.
What are the key properties of ethyl (2E,4E)-2-methylhexa-2,4-dienoate?
ethyl (2E,4E)-2-methylhexa-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 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-methylhexa-2,4-dienoate is sourced from PubChem (CID 10942677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).