[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate

C17H21NO4 — CID 10638157

IUPAC[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate
SMILESC=CCCCC(C(=O)OC)/C(C)=N/OC(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-4-5-7-12-15(17(20)21-3)13(2)18-22-16(19)14-10-8-6-9-11-14/h4,6,8-11,15H,1,5,7,12H2,2-3H3/b18-13+
InChIKeyQYGZJPZSJLANPQ-QGOAFFKASA-N
MW303.36 g/mol
LogP3.36
Rot. Bonds8

About [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate

[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate (PubChem CID 10638157) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate.

Molecular Properties

Compound Name[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate
PubChem CID10638157
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate
SMILESC=CCCCC(C(=O)OC)/C(C)=N/OC(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-4-5-7-12-15(17(20)21-3)13(2)18-22-16(19)14-10-8-6-9-11-14/h4,6,8-11,15H,1,5,7,12H2,2-3H3/b18-13+
InChIKeyQYGZJPZSJLANPQ-QGOAFFKASA-N
XLogP3.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate?
The IUPAC name of [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate (CID 10638157) is [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate.
What is the SMILES notation for [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate?
The canonical SMILES for [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate is C=CCCCC(C(=O)OC)/C(C)=N/OC(=O)c1ccccc1.
What is the InChIKey of [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate?
The InChIKey is QYGZJPZSJLANPQ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-5-7-12-15(17(20)21-3)13(2)18-22-16(19)14-10-8-6-9-11-14/h4,6,8-11,15H,1,5,7,12H2,2-3H3/b18-13+.
What are the key properties of [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate?
[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate has a molecular weight of 303.36 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate is sourced from PubChem (CID 10638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).