[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate

C14H17NO3 — CID 87606666

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate
SMILESC/C=C/C(=O)O/N=C1\C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C14H17NO3/c1-5-6-14(17)18-15-12-8-11(9(2)3)13(16)7-10(12)4/h5-9H,1-4H3/b6-5+,15-12+
InChIKeyDGWBTZVCYGIGCM-VBDSQWIBSA-N
MW247.29 g/mol
LogP2.57
Rot. Bonds3

About [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate (PubChem CID 87606666) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate
PubChem CID87606666
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate
SMILESC/C=C/C(=O)O/N=C1\C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C14H17NO3/c1-5-6-14(17)18-15-12-8-11(9(2)3)13(16)7-10(12)4/h5-9H,1-4H3/b6-5+,15-12+
InChIKeyDGWBTZVCYGIGCM-VBDSQWIBSA-N
XLogP2.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate (CID 87606666) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate is C/C=C/C(=O)O/N=C1\C=C(C(C)C)C(=O)C=C1C.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate?
The InChIKey is DGWBTZVCYGIGCM-VBDSQWIBSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-6-14(17)18-15-12-8-11(9(2)3)13(16)7-10(12)4/h5-9H,1-4H3/b6-5+,15-12+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate is sourced from PubChem (CID 87606666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).