[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate

C28H47NO6 — CID 69052607

IUPAC[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(31)35-24-26(30)22-23-34-27-20-18-25(19-21-27)29(32)33/h18-21,26,30H,2-17,22-24H2,1H3
InChIKeyMAIIJFPXWBTMOR-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.53
Rot. Bonds23

About [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate

[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate (PubChem CID 69052607) has the molecular formula C28H47NO6 and a molecular weight of 493.69 g/mol. Its IUPAC name is [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate.

Molecular Properties

Compound Name[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate
PubChem CID69052607
Molecular FormulaC28H47NO6
Molecular Weight493.69 g/mol
Exact Mass493.34
IUPAC Name[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(31)35-24-26(30)22-23-34-27-20-18-25(19-21-27)29(32)33/h18-21,26,30H,2-17,22-24H2,1H3
InChIKeyMAIIJFPXWBTMOR-UHFFFAOYSA-N
XLogP7.53
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
(4-nitrophenyl) hexacosanoate
CID 10907416
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
2-hydroxynonyl octanoate
CID 141214570
2-hydroxyhexyl icosanoate
CID 178043502

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate?
The IUPAC name of [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate (CID 69052607) is [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate.
What is the SMILES notation for [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate?
The canonical SMILES for [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate?
The InChIKey is MAIIJFPXWBTMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(31)35-24-26(30)22-23-34-27-20-18-25(19-21-27)29(32)33/h18-21,26,30H,2-17,22-24H2,1H3.
What are the key properties of [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate?
[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate has a molecular weight of 493.69 g/mol, XLogP of 7.53, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate is sourced from PubChem (CID 69052607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).