henicosan-11-yl (4-nitrophenyl) carbonate

C28H47NO5 — CID 177314956

IUPAChenicosan-11-yl (4-nitrophenyl) carbonate
SMILESCCCCCCCCCCC(CCCCCCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H47NO5/c1-3-5-7-9-11-13-15-17-19-26(20-18-16-14-12-10-8-6-4-2)33-28(30)34-27-23-21-25(22-24-27)29(31)32/h21-24,26H,3-20H2,1-2H3
InChIKeyMCWWIDTWQPYXRD-UHFFFAOYSA-N
MW477.69 g/mol
LogP9.54
Rot. Bonds21

About henicosan-11-yl (4-nitrophenyl) carbonate

henicosan-11-yl (4-nitrophenyl) carbonate (PubChem CID 177314956) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is henicosan-11-yl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Namehenicosan-11-yl (4-nitrophenyl) carbonate
PubChem CID177314956
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Namehenicosan-11-yl (4-nitrophenyl) carbonate
SMILESCCCCCCCCCCC(CCCCCCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H47NO5/c1-3-5-7-9-11-13-15-17-19-26(20-18-16-14-12-10-8-6-4-2)33-28(30)34-27-23-21-25(22-24-27)29(31)32/h21-24,26H,3-20H2,1-2H3
InChIKeyMCWWIDTWQPYXRD-UHFFFAOYSA-N
XLogP9.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
CID 153372706
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
nonan-4-yl phenyl carbonate
CID 152553263

Frequently Asked Questions

What is the IUPAC name of henicosan-11-yl (4-nitrophenyl) carbonate?
The IUPAC name of henicosan-11-yl (4-nitrophenyl) carbonate (CID 177314956) is henicosan-11-yl (4-nitrophenyl) carbonate.
What is the SMILES notation for henicosan-11-yl (4-nitrophenyl) carbonate?
The canonical SMILES for henicosan-11-yl (4-nitrophenyl) carbonate is CCCCCCCCCCC(CCCCCCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of henicosan-11-yl (4-nitrophenyl) carbonate?
The InChIKey is MCWWIDTWQPYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5/c1-3-5-7-9-11-13-15-17-19-26(20-18-16-14-12-10-8-6-4-2)33-28(30)34-27-23-21-25(22-24-27)29(31)32/h21-24,26H,3-20H2,1-2H3.
What are the key properties of henicosan-11-yl (4-nitrophenyl) carbonate?
henicosan-11-yl (4-nitrophenyl) carbonate has a molecular weight of 477.69 g/mol, XLogP of 9.54, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-11-yl (4-nitrophenyl) carbonate is sourced from PubChem (CID 177314956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).