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

C10H16O2 — CID 6537958

IUPAC[(2E,4E)-hexa-2,4-dienyl] butanoate
SMILESC/C=C/C=C/COC(=O)CCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
InChIKeyPTJGYWXDEDRLPB-TWTPFVCWSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

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

[(2E,4E)-hexa-2,4-dienyl] butanoate (PubChem CID 6537958) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] butanoate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] butanoate
PubChem CID6537958
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] butanoate
SMILESC/C=C/C=C/COC(=O)CCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
InChIKeyPTJGYWXDEDRLPB-TWTPFVCWSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] butanoate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] butanoate (CID 6537958) is [(2E,4E)-hexa-2,4-dienyl] butanoate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] butanoate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] butanoate is C/C=C/C=C/COC(=O)CCC.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] butanoate?
The InChIKey is PTJGYWXDEDRLPB-TWTPFVCWSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] butanoate?
[(2E,4E)-hexa-2,4-dienyl] butanoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 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] butanoate is sourced from PubChem (CID 6537958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).