methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate

C16H21NO6 — CID 24875489

IUPACmethyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)
InChIKeyXDZAHHULFQIBFE-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.22
Rot. Bonds9

About methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate

methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate (PubChem CID 24875489) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate
PubChem CID24875489
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namemethyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)
InChIKeyXDZAHHULFQIBFE-UHFFFAOYSA-N
XLogP2.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate?
The IUPAC name of methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate (CID 24875489) is methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate.
What is the SMILES notation for methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate?
The canonical SMILES for methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1.
What is the InChIKey of methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate?
The InChIKey is XDZAHHULFQIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18).
What are the key properties of methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate?
methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate has a molecular weight of 323.35 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate is sourced from PubChem (CID 24875489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).