benzamido 5-methylhexa-2,4-dienoate

C14H15NO3 — CID 87699904

IUPACbenzamido 5-methylhexa-2,4-dienoate
SMILESCC(C)=CC=CC(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-11(2)7-6-10-13(16)18-15-14(17)12-8-4-3-5-9-12/h3-10H,1-2H3,(H,15,17)
InChIKeyMBSHBICXGBGJRW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds3

About benzamido 5-methylhexa-2,4-dienoate

benzamido 5-methylhexa-2,4-dienoate (PubChem CID 87699904) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzamido 5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namebenzamido 5-methylhexa-2,4-dienoate
PubChem CID87699904
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebenzamido 5-methylhexa-2,4-dienoate
SMILESCC(C)=CC=CC(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-11(2)7-6-10-13(16)18-15-14(17)12-8-4-3-5-9-12/h3-10H,1-2H3,(H,15,17)
InChIKeyMBSHBICXGBGJRW-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzamido 5-methylhexa-2,4-dienoate?
The IUPAC name of benzamido 5-methylhexa-2,4-dienoate (CID 87699904) is benzamido 5-methylhexa-2,4-dienoate.
What is the SMILES notation for benzamido 5-methylhexa-2,4-dienoate?
The canonical SMILES for benzamido 5-methylhexa-2,4-dienoate is CC(C)=CC=CC(=O)ONC(=O)c1ccccc1.
What is the InChIKey of benzamido 5-methylhexa-2,4-dienoate?
The InChIKey is MBSHBICXGBGJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-11(2)7-6-10-13(16)18-15-14(17)12-8-4-3-5-9-12/h3-10H,1-2H3,(H,15,17).
What are the key properties of benzamido 5-methylhexa-2,4-dienoate?
benzamido 5-methylhexa-2,4-dienoate has a molecular weight of 245.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido 5-methylhexa-2,4-dienoate is sourced from PubChem (CID 87699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).