butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate

C16H21NO5 — CID 102228107

IUPACbutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccco1
InChIInChI=1S/C16H21NO5/c1-4-5-11-21-15(18)10-6-8-14(13-9-7-12-20-13)22-16(19)17(2)3/h6-10,12H,4-5,11H2,1-3H3/b10-6+,14-8-
InChIKeyGAAUTSDIXCEVPJ-UUIXNEETSA-N
MW307.35 g/mol
LogP3.22
Rot. Bonds7

About butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate

butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate (PubChem CID 102228107) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate
PubChem CID102228107
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccco1
InChIInChI=1S/C16H21NO5/c1-4-5-11-21-15(18)10-6-8-14(13-9-7-12-20-13)22-16(19)17(2)3/h6-10,12H,4-5,11H2,1-3H3/b10-6+,14-8-
InChIKeyGAAUTSDIXCEVPJ-UUIXNEETSA-N
XLogP3.22
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate?
The IUPAC name of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate (CID 102228107) is butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate.
What is the SMILES notation for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate?
The canonical SMILES for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate is CCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccco1.
What is the InChIKey of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate?
The InChIKey is GAAUTSDIXCEVPJ-UUIXNEETSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-5-11-21-15(18)10-6-8-14(13-9-7-12-20-13)22-16(19)17(2)3/h6-10,12H,4-5,11H2,1-3H3/b10-6+,14-8-.
What are the key properties of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate?
butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate has a molecular weight of 307.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-(furan-2-yl)penta-2,4-dienoate is sourced from PubChem (CID 102228107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).