(4-nitrophenyl) tetratriacontan-17-yl carbonate

C41H73NO5 — CID 58391317

IUPAC(4-nitrophenyl) tetratriacontan-17-yl carbonate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46-41(43)47-40-36-34-38(35-37-40)42(44)45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,39H,3-33H2,1-2H3
InChIKeyXBKSDKLFTPWVSQ-UHFFFAOYSA-N
MW660.04 g/mol
LogP14.61
Rot. Bonds34

About (4-nitrophenyl) tetratriacontan-17-yl carbonate

(4-nitrophenyl) tetratriacontan-17-yl carbonate (PubChem CID 58391317) has the molecular formula C41H73NO5 and a molecular weight of 660.04 g/mol. Its IUPAC name is (4-nitrophenyl) tetratriacontan-17-yl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) tetratriacontan-17-yl carbonate
PubChem CID58391317
Molecular FormulaC41H73NO5
Molecular Weight660.04 g/mol
Exact Mass659.55
IUPAC Name(4-nitrophenyl) tetratriacontan-17-yl carbonate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46-41(43)47-40-36-34-38(35-37-40)42(44)45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,39H,3-33H2,1-2H3
InChIKeyXBKSDKLFTPWVSQ-UHFFFAOYSA-N
XLogP14.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.04
LogP ≤ 514.61
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

henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
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 (4-nitrophenyl) tetratriacontan-17-yl carbonate?
The IUPAC name of (4-nitrophenyl) tetratriacontan-17-yl carbonate (CID 58391317) is (4-nitrophenyl) tetratriacontan-17-yl carbonate.
What is the SMILES notation for (4-nitrophenyl) tetratriacontan-17-yl carbonate?
The canonical SMILES for (4-nitrophenyl) tetratriacontan-17-yl carbonate is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) tetratriacontan-17-yl carbonate?
The InChIKey is XBKSDKLFTPWVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46-41(43)47-40-36-34-38(35-37-40)42(44)45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,39H,3-33H2,1-2H3.
What are the key properties of (4-nitrophenyl) tetratriacontan-17-yl carbonate?
(4-nitrophenyl) tetratriacontan-17-yl carbonate has a molecular weight of 660.04 g/mol, XLogP of 14.61, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) tetratriacontan-17-yl carbonate is sourced from PubChem (CID 58391317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).