2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate

C39H67NO7 — CID 156752967

IUPAC2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H67NO7/c1-4-7-10-12-13-14-17-21-26-36(46-39(42)47-37-31-29-35(30-32-37)40(43)44)27-22-18-15-16-19-23-28-38(41)45-33-34(24-9-6-3)25-20-11-8-5-2/h29-32,34,36H,4-28,33H2,1-3H3
InChIKeyOSFPASXWHHEYAQ-UHFFFAOYSA-N
MW661.97 g/mol
LogP12.45
Rot. Bonds31

About 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate

2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate (PubChem CID 156752967) has the molecular formula C39H67NO7 and a molecular weight of 661.97 g/mol. Its IUPAC name is 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate.

Molecular Properties

Compound Name2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
PubChem CID156752967
Molecular FormulaC39H67NO7
Molecular Weight661.97 g/mol
Exact Mass661.49
IUPAC Name2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H67NO7/c1-4-7-10-12-13-14-17-21-26-36(46-39(42)47-37-31-29-35(30-32-37)40(43)44)27-22-18-15-16-19-23-28-38(41)45-33-34(24-9-6-3)25-20-11-8-5-2/h29-32,34,36H,4-28,33H2,1-3H3
InChIKeyOSFPASXWHHEYAQ-UHFFFAOYSA-N
XLogP12.45
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.97
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
CID 153372706
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
(4-nitrophenyl) hexacosanoate
CID 10907416
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
CID 161022988

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate?
The IUPAC name of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate (CID 156752967) is 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate.
What is the SMILES notation for 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate?
The canonical SMILES for 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate is CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate?
The InChIKey is OSFPASXWHHEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67NO7/c1-4-7-10-12-13-14-17-21-26-36(46-39(42)47-37-31-29-35(30-32-37)40(43)44)27-22-18-15-16-19-23-28-38(41)45-33-34(24-9-6-3)25-20-11-8-5-2/h29-32,34,36H,4-28,33H2,1-3H3.
What are the key properties of 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate?
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate has a molecular weight of 661.97 g/mol, XLogP of 12.45, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate is sourced from PubChem (CID 156752967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).