[(2E,4E)-hexa-2,4-dienyl] propanoate

C9H14O2 — CID 6386721

IUPAC[(2E,4E)-hexa-2,4-dienyl] propanoate
SMILESC/C=C/C=C/COC(=O)CC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChIKeyZVBREIRNEOXCKQ-TWTPFVCWSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About [(2E,4E)-hexa-2,4-dienyl] propanoate

[(2E,4E)-hexa-2,4-dienyl] propanoate (PubChem CID 6386721) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] propanoate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] propanoate
PubChem CID6386721
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] propanoate
SMILESC/C=C/C=C/COC(=O)CC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChIKeyZVBREIRNEOXCKQ-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 1550470
CID 1550470
CID 61319
CID 61319
CID 6435833
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CID 5363491
CID 5363491
CID 6537958
CID 6537958
CID 5368950
CID 5368950
CID 86015
CID 86015
CID 5368972
CID 5368972
CID 5978897
CID 5978897
CID 643799
CID 643799
CID 5369076
CID 5369076
CID 5363082
CID 5363082

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] propanoate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] propanoate (CID 6386721) is [(2E,4E)-hexa-2,4-dienyl] propanoate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] propanoate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] propanoate is C/C=C/C=C/COC(=O)CC.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] propanoate?
The InChIKey is ZVBREIRNEOXCKQ-TWTPFVCWSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] propanoate?
[(2E,4E)-hexa-2,4-dienyl] propanoate 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 [(2E,4E)-hexa-2,4-dienyl] propanoate is sourced from PubChem (CID 6386721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).