(8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate

C19H28O4 — CID 162897716

IUPAC(8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate
SMILESCCCCCC=CC=CC(=O)OCC=C=CCCCC(=O)OC
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-9-13-16-19(21)23-17-14-11-8-10-12-15-18(20)22-2/h7-9,13-14,16H,3-6,10,12,15,17H2,1-2H3
InChIKeyBDYLLMMJYHAJFY-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.28
Rot. Bonds12

About (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate

(8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate (PubChem CID 162897716) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate.

Molecular Properties

Compound Name(8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate
PubChem CID162897716
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate
SMILESCCCCCC=CC=CC(=O)OCC=C=CCCCC(=O)OC
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-9-13-16-19(21)23-17-14-11-8-10-12-15-18(20)22-2/h7-9,13-14,16H,3-6,10,12,15,17H2,1-2H3
InChIKeyBDYLLMMJYHAJFY-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate?
The IUPAC name of (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate (CID 162897716) is (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate.
What is the SMILES notation for (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate?
The canonical SMILES for (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate is CCCCCC=CC=CC(=O)OCC=C=CCCCC(=O)OC.
What is the InChIKey of (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate?
The InChIKey is BDYLLMMJYHAJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-4-5-6-7-9-13-16-19(21)23-17-14-11-8-10-12-15-18(20)22-2/h7-9,13-14,16H,3-6,10,12,15,17H2,1-2H3.
What are the key properties of (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate?
(8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate has a molecular weight of 320.43 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-8-oxoocta-2,3-dienyl) deca-2,4-dienoate is sourced from PubChem (CID 162897716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).