5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one

C13H18O3 — CID 123648107

IUPAC5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one
SMILESC=C(C=CC)OCC(=O)C(=C)C=C(C)OC
InChIInChI=1S/C13H18O3/c1-6-7-11(3)16-9-13(14)10(2)8-12(4)15-5/h6-8H,2-3,9H2,1,4-5H3
InChIKeyQTLMJWFJPWKXCL-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds7

About 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one

5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one (PubChem CID 123648107) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one.

Molecular Properties

Compound Name5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one
PubChem CID123648107
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one
SMILESC=C(C=CC)OCC(=O)C(=C)C=C(C)OC
InChIInChI=1S/C13H18O3/c1-6-7-11(3)16-9-13(14)10(2)8-12(4)15-5/h6-8H,2-3,9H2,1,4-5H3
InChIKeyQTLMJWFJPWKXCL-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one?
The IUPAC name of 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one (CID 123648107) is 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one.
What is the SMILES notation for 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one?
The canonical SMILES for 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one is C=C(C=CC)OCC(=O)C(=C)C=C(C)OC.
What is the InChIKey of 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one?
The InChIKey is QTLMJWFJPWKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-7-11(3)16-9-13(14)10(2)8-12(4)15-5/h6-8H,2-3,9H2,1,4-5H3.
What are the key properties of 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one?
5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one is sourced from PubChem (CID 123648107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).