propyl (2E,4E)-hexa-2,4-dienoate

C9H14O2 — CID 5368950

IUPACpropyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChIKeyJAVXBQKCKGHZHM-TWTPFVCWSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About propyl (2E,4E)-hexa-2,4-dienoate

propyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 5368950) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is propyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namepropyl (2E,4E)-hexa-2,4-dienoate
PubChem CID5368950
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namepropyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChIKeyJAVXBQKCKGHZHM-TWTPFVCWSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of propyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of propyl (2E,4E)-hexa-2,4-dienoate (CID 5368950) is propyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for propyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for propyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCCC.
What is the InChIKey of propyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is JAVXBQKCKGHZHM-TWTPFVCWSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+.
What are the key properties of propyl (2E,4E)-hexa-2,4-dienoate?
propyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 5368950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).