ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate

C17H19NO4 — CID 136768419

IUPACethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate
SMILESCCOC(=O)CCC/C(=N/O)c1ccc2ccccc2c1O
InChIInChI=1S/C17H19NO4/c1-2-22-16(19)9-5-8-15(18-21)14-11-10-12-6-3-4-7-13(12)17(14)20/h3-4,6-7,10-11,20-21H,2,5,8-9H2,1H3/b18-15-
InChIKeyLMIQVQMWVHRKRZ-SDXDJHTJSA-N
MW301.34 g/mol
LogP3.46
Rot. Bonds6

About ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate

ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate (PubChem CID 136768419) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate
PubChem CID136768419
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate
SMILESCCOC(=O)CCC/C(=N/O)c1ccc2ccccc2c1O
InChIInChI=1S/C17H19NO4/c1-2-22-16(19)9-5-8-15(18-21)14-11-10-12-6-3-4-7-13(12)17(14)20/h3-4,6-7,10-11,20-21H,2,5,8-9H2,1H3/b18-15-
InChIKeyLMIQVQMWVHRKRZ-SDXDJHTJSA-N
XLogP3.46
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate?
The IUPAC name of ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate (CID 136768419) is ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate.
What is the SMILES notation for ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate?
The canonical SMILES for ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate is CCOC(=O)CCC/C(=N/O)c1ccc2ccccc2c1O.
What is the InChIKey of ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate?
The InChIKey is LMIQVQMWVHRKRZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-22-16(19)9-5-8-15(18-21)14-11-10-12-6-3-4-7-13(12)17(14)20/h3-4,6-7,10-11,20-21H,2,5,8-9H2,1H3/b18-15-.
What are the key properties of ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate?
ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate has a molecular weight of 301.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate is sourced from PubChem (CID 136768419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).