3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid

C15H17NO5 — CID 19425353

IUPAC3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid
SMILESC=CCOc1cc(C(=O)O)cc(/C=N/OC)c1OCC=C
InChIInChI=1S/C15H17NO5/c1-4-6-20-13-9-11(15(17)18)8-12(10-16-19-3)14(13)21-7-5-2/h4-5,8-10H,1-2,6-7H2,3H3,(H,17,18)/b16-10+
InChIKeyFHRNNFXDDVAEHR-MHWRWJLKSA-N
MW291.30 g/mol
LogP2.49
Rot. Bonds9

About 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid

3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid (PubChem CID 19425353) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid.

Molecular Properties

Compound Name3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid
PubChem CID19425353
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid
SMILESC=CCOc1cc(C(=O)O)cc(/C=N/OC)c1OCC=C
InChIInChI=1S/C15H17NO5/c1-4-6-20-13-9-11(15(17)18)8-12(10-16-19-3)14(13)21-7-5-2/h4-5,8-10H,1-2,6-7H2,3H3,(H,17,18)/b16-10+
InChIKeyFHRNNFXDDVAEHR-MHWRWJLKSA-N
XLogP2.49
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid?
The IUPAC name of 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid (CID 19425353) is 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid.
What is the SMILES notation for 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid?
The canonical SMILES for 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid is C=CCOc1cc(C(=O)O)cc(/C=N/OC)c1OCC=C.
What is the InChIKey of 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid?
The InChIKey is FHRNNFXDDVAEHR-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-6-20-13-9-11(15(17)18)8-12(10-16-19-3)14(13)21-7-5-2/h4-5,8-10H,1-2,6-7H2,3H3,(H,17,18)/b16-10+.
What are the key properties of 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid?
3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid is sourced from PubChem (CID 19425353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).