ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate

C17H23NO3 — CID 155782715

IUPACethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate
SMILESC/C=C\C=C(/NC=O)C(=O)OCc1ccc(C)cc1.CC
InChIInChI=1S/C15H17NO3.C2H6/c1-3-4-5-14(16-11-17)15(18)19-10-13-8-6-12(2)7-9-13;1-2/h3-9,11H,10H2,1-2H3,(H,16,17);1-2H3/b4-3-,14-5-;
InChIKeyHWOBOHFZMVLVQP-WXRQVBCPSA-N
MW289.38 g/mol
LogP3.27
Rot. Bonds6

About ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate

ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate (PubChem CID 155782715) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate.

Molecular Properties

Compound Nameethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate
PubChem CID155782715
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate
SMILESC/C=C\C=C(/NC=O)C(=O)OCc1ccc(C)cc1.CC
InChIInChI=1S/C15H17NO3.C2H6/c1-3-4-5-14(16-11-17)15(18)19-10-13-8-6-12(2)7-9-13;1-2/h3-9,11H,10H2,1-2H3,(H,16,17);1-2H3/b4-3-,14-5-;
InChIKeyHWOBOHFZMVLVQP-WXRQVBCPSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate?
The IUPAC name of ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate (CID 155782715) is ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate.
What is the SMILES notation for ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate?
The canonical SMILES for ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate is C/C=C\C=C(/NC=O)C(=O)OCc1ccc(C)cc1.CC.
What is the InChIKey of ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate?
The InChIKey is HWOBOHFZMVLVQP-WXRQVBCPSA-N. The full InChI is InChI=1S/C15H17NO3.C2H6/c1-3-4-5-14(16-11-17)15(18)19-10-13-8-6-12(2)7-9-13;1-2/h3-9,11H,10H2,1-2H3,(H,16,17);1-2H3/b4-3-,14-5-;.
What are the key properties of ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate?
ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate has a molecular weight of 289.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylphenyl)methyl (2Z,4Z)-2-formamidohexa-2,4-dienoate is sourced from PubChem (CID 155782715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).