1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one

C9H14O2 — CID 11513779

IUPAC1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one
SMILESC/C=C/C=C/COCC(C)=O
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-11-8-9(2)10/h3-6H,7-8H2,1-2H3/b4-3+,6-5+
InChIKeyALMMXEIKAHPDFX-VNKDHWASSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds5

About 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one

1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one (PubChem CID 11513779) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one.

Molecular Properties

Compound Name1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one
PubChem CID11513779
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one
SMILESC/C=C/C=C/COCC(C)=O
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-11-8-9(2)10/h3-6H,7-8H2,1-2H3/b4-3+,6-5+
InChIKeyALMMXEIKAHPDFX-VNKDHWASSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one?
The IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one (CID 11513779) is 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one.
What is the SMILES notation for 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one?
The canonical SMILES for 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one is C/C=C/C=C/COCC(C)=O.
What is the InChIKey of 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one?
The InChIKey is ALMMXEIKAHPDFX-VNKDHWASSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-6-7-11-8-9(2)10/h3-6H,7-8H2,1-2H3/b4-3+,6-5+.
What are the key properties of 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one?
1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-hexa-2,4-dienoxy]propan-2-one is sourced from PubChem (CID 11513779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).