butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate

C18H23NO4 — CID 138965795

IUPACbutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-5-14-22-17(20)13-9-12-16(23-18(21)19(2)3)15-10-7-6-8-11-15/h6-13H,4-5,14H2,1-3H3/b13-9+,16-12-
InChIKeyQWIMPCPWDQLBOV-FSAYJUFJSA-N
MW317.39 g/mol
LogP3.63
Rot. Bonds7

About butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate

butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate (PubChem CID 138965795) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate
PubChem CID138965795
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namebutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-5-14-22-17(20)13-9-12-16(23-18(21)19(2)3)15-10-7-6-8-11-15/h6-13H,4-5,14H2,1-3H3/b13-9+,16-12-
InChIKeyQWIMPCPWDQLBOV-FSAYJUFJSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylpenta-2,4-dienoate?
The IUPAC name of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate (CID 138965795) is butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate?
The canonical SMILES for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate is CCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccccc1.
What is the InChIKey of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate?
The InChIKey is QWIMPCPWDQLBOV-FSAYJUFJSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-5-14-22-17(20)13-9-12-16(23-18(21)19(2)3)15-10-7-6-8-11-15/h6-13H,4-5,14H2,1-3H3/b13-9+,16-12-.
What are the key properties of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate?
butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate has a molecular weight of 317.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 138965795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).