methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate

C17H17NO4 — CID 19877533

IUPACmethyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate
SMILESCOC(=O)CCC/C(=N/O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H17NO4/c1-22-16(19)8-4-7-15(18-21)17(20)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11,21H,4,7-8H2,1H3/b18-15-
InChIKeyBVSYXEWUYDPCQG-SDXDJHTJSA-N
MW299.33 g/mol
LogP3.20
Rot. Bonds6

About methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate

methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate (PubChem CID 19877533) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate
PubChem CID19877533
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate
SMILESCOC(=O)CCC/C(=N/O)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H17NO4/c1-22-16(19)8-4-7-15(18-21)17(20)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11,21H,4,7-8H2,1H3/b18-15-
InChIKeyBVSYXEWUYDPCQG-SDXDJHTJSA-N
XLogP3.20
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate?
The IUPAC name of methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate (CID 19877533) is methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate.
What is the SMILES notation for methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate?
The canonical SMILES for methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate is COC(=O)CCC/C(=N/O)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate?
The InChIKey is BVSYXEWUYDPCQG-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-16(19)8-4-7-15(18-21)17(20)14-10-9-12-5-2-3-6-13(12)11-14/h2-3,5-6,9-11,21H,4,7-8H2,1H3/b18-15-.
What are the key properties of methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate?
methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate has a molecular weight of 299.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-hydroxyimino-6-naphthalen-2-yl-6-oxohexanoate is sourced from PubChem (CID 19877533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).