butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate

C14H23NO3 — CID 138965501

IUPACbutyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(/C)C(=O)NC(C)C
InChIInChI=1S/C14H23NO3/c1-5-6-10-18-13(16)9-7-8-12(4)14(17)15-11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,15,17)/b9-7+,12-8-
InChIKeyGQBCOTPHIYAANE-FRQRXSQCSA-N
MW253.34 g/mol
LogP2.36
Rot. Bonds7

About butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate

butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate (PubChem CID 138965501) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate
PubChem CID138965501
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namebutyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(/C)C(=O)NC(C)C
InChIInChI=1S/C14H23NO3/c1-5-6-10-18-13(16)9-7-8-12(4)14(17)15-11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,15,17)/b9-7+,12-8-
InChIKeyGQBCOTPHIYAANE-FRQRXSQCSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate?
The IUPAC name of butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate (CID 138965501) is butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate.
What is the SMILES notation for butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate?
The canonical SMILES for butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate is CCCCOC(=O)/C=C/C=C(/C)C(=O)NC(C)C.
What is the InChIKey of butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate?
The InChIKey is GQBCOTPHIYAANE-FRQRXSQCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-10-18-13(16)9-7-8-12(4)14(17)15-11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,15,17)/b9-7+,12-8-.
What are the key properties of butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate?
butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate has a molecular weight of 253.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4Z)-5-methyl-6-oxo-6-(propan-2-ylamino)hexa-2,4-dienoate is sourced from PubChem (CID 138965501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).