ethyl (2E)-hepta-2,6-dienoate

C9H14O2 — CID 11744846

IUPACethyl (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3,7-8H,1,4-6H2,2H3/b8-7+
InChIKeyYXVOLAWZRLWSIQ-BQYQJAHWSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds5

About ethyl (2E)-hepta-2,6-dienoate

ethyl (2E)-hepta-2,6-dienoate (PubChem CID 11744846) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (2E)-hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-hepta-2,6-dienoate
PubChem CID11744846
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3,7-8H,1,4-6H2,2H3/b8-7+
InChIKeyYXVOLAWZRLWSIQ-BQYQJAHWSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-hepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-hepta-2,6-dienoate (CID 11744846) is ethyl (2E)-hepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-hepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-hepta-2,6-dienoate is C=CCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-hepta-2,6-dienoate?
The InChIKey is YXVOLAWZRLWSIQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3,7-8H,1,4-6H2,2H3/b8-7+.
What are the key properties of ethyl (2E)-hepta-2,6-dienoate?
ethyl (2E)-hepta-2,6-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-hepta-2,6-dienoate is sourced from PubChem (CID 11744846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).