(2E,5E)-7-methoxyocta-2,5-dien-4-one

C9H14O2 — CID 14931196

IUPAC(2E,5E)-7-methoxyocta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C=C/C(C)OC
InChIInChI=1S/C9H14O2/c1-4-5-9(10)7-6-8(2)11-3/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyLTKZBQJUHJJCSQ-YTXTXJHMSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds4

About (2E,5E)-7-methoxyocta-2,5-dien-4-one

(2E,5E)-7-methoxyocta-2,5-dien-4-one (PubChem CID 14931196) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E,5E)-7-methoxyocta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-7-methoxyocta-2,5-dien-4-one
PubChem CID14931196
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E,5E)-7-methoxyocta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C=C/C(C)OC
InChIInChI=1S/C9H14O2/c1-4-5-9(10)7-6-8(2)11-3/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyLTKZBQJUHJJCSQ-YTXTXJHMSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-7-methoxyocta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-7-methoxyocta-2,5-dien-4-one (CID 14931196) is (2E,5E)-7-methoxyocta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-7-methoxyocta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-7-methoxyocta-2,5-dien-4-one is C/C=C/C(=O)/C=C/C(C)OC.
What is the InChIKey of (2E,5E)-7-methoxyocta-2,5-dien-4-one?
The InChIKey is LTKZBQJUHJJCSQ-YTXTXJHMSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-9(10)7-6-8(2)11-3/h4-8H,1-3H3/b5-4+,7-6+.
What are the key properties of (2E,5E)-7-methoxyocta-2,5-dien-4-one?
(2E,5E)-7-methoxyocta-2,5-dien-4-one has a molecular weight of 154.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-7-methoxyocta-2,5-dien-4-one is sourced from PubChem (CID 14931196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).