(3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one

C13H20O3 — CID 134893468

IUPAC(3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one
SMILESC=CC/C(OC)=C(/OC)C(=C=O)CCCC
InChIInChI=1S/C13H20O3/c1-5-7-9-11(10-14)13(16-4)12(15-3)8-6-2/h6H,2,5,7-9H2,1,3-4H3/b13-12-
InChIKeyZGGDUOKOIFYAMQ-SEYXRHQNSA-N
MW224.30 g/mol
LogP3.02
Rot. Bonds8

About (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one

(3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one (PubChem CID 134893468) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one.

Molecular Properties

Compound Name(3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one
PubChem CID134893468
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one
SMILESC=CC/C(OC)=C(/OC)C(=C=O)CCCC
InChIInChI=1S/C13H20O3/c1-5-7-9-11(10-14)13(16-4)12(15-3)8-6-2/h6H,2,5,7-9H2,1,3-4H3/b13-12-
InChIKeyZGGDUOKOIFYAMQ-SEYXRHQNSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one?
The IUPAC name of (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one (CID 134893468) is (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one.
What is the SMILES notation for (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one?
The canonical SMILES for (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one is C=CC/C(OC)=C(/OC)C(=C=O)CCCC.
What is the InChIKey of (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one?
The InChIKey is ZGGDUOKOIFYAMQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-9-11(10-14)13(16-4)12(15-3)8-6-2/h6H,2,5,7-9H2,1,3-4H3/b13-12-.
What are the key properties of (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one?
(3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one has a molecular weight of 224.30 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-butyl-3,4-dimethoxyhepta-1,3,6-trien-1-one is sourced from PubChem (CID 134893468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).