3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one

C17H21NO3 — CID 15941015

IUPAC3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C/C(/C=C/C=C)CC/C=C/C(=O)N1CCOC1=O
InChIInChI=1S/C17H21NO3/c1-3-5-9-15(10-6-4-2)11-7-8-12-16(19)18-13-14-21-17(18)20/h3-6,8-10,12,15H,1-2,7,11,13-14H2/b9-5+,10-6+,12-8+
InChIKeyTVLQPXKYUHSLBX-FUJKHKHKSA-N
MW287.36 g/mol
LogP3.40
Rot. Bonds8

About 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one

3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one (PubChem CID 15941015) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
PubChem CID15941015
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C/C(/C=C/C=C)CC/C=C/C(=O)N1CCOC1=O
InChIInChI=1S/C17H21NO3/c1-3-5-9-15(10-6-4-2)11-7-8-12-16(19)18-13-14-21-17(18)20/h3-6,8-10,12,15H,1-2,7,11,13-14H2/b9-5+,10-6+,12-8+
InChIKeyTVLQPXKYUHSLBX-FUJKHKHKSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one (CID 15941015) is 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one is C=C/C=C/C(/C=C/C=C)CC/C=C/C(=O)N1CCOC1=O.
What is the InChIKey of 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?
The InChIKey is TVLQPXKYUHSLBX-FUJKHKHKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-5-9-15(10-6-4-2)11-7-8-12-16(19)18-13-14-21-17(18)20/h3-6,8-10,12,15H,1-2,7,11,13-14H2/b9-5+,10-6+,12-8+.
What are the key properties of 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?
3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,7E)-6-[(1E)-buta-1,3-dienyl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15941015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).