2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid

C30H49NO7 — CID 153372706

IUPAC2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
SMILESCCCCCCC(CCCC)CC(CCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C30H49NO7/c1-4-7-10-12-15-24(14-9-6-3)23-25(29(32)33)17-20-27(16-13-11-8-5-2)37-30(34)38-28-21-18-26(19-22-28)31(35)36/h18-19,21-22,24-25,27H,4-17,20,23H2,1-3H3,(H,32,33)
InChIKeyLBCSGWLWORIINB-UHFFFAOYSA-N
MW535.72 g/mol
LogP9.10
Rot. Bonds22

About 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid

2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid (PubChem CID 153372706) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid.

Molecular Properties

Compound Name2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
PubChem CID153372706
Molecular FormulaC30H49NO7
Molecular Weight535.72 g/mol
Exact Mass535.35
IUPAC Name2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
SMILESCCCCCCC(CCCC)CC(CCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C30H49NO7/c1-4-7-10-12-15-24(14-9-6-3)23-25(29(32)33)17-20-27(16-13-11-8-5-2)37-30(34)38-28-21-18-26(19-22-28)31(35)36/h18-19,21-22,24-25,27H,4-17,20,23H2,1-3H3,(H,32,33)
InChIKeyLBCSGWLWORIINB-UHFFFAOYSA-N
XLogP9.10
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 59.10
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
decyl (4-nitrophenyl) carbonate
CID 139808256
nonan-4-yl phenyl carbonate
CID 152553263
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid?
The IUPAC name of 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid (CID 153372706) is 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid.
What is the SMILES notation for 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid?
The canonical SMILES for 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid is CCCCCCC(CCCC)CC(CCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid?
The InChIKey is LBCSGWLWORIINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO7/c1-4-7-10-12-15-24(14-9-6-3)23-25(29(32)33)17-20-27(16-13-11-8-5-2)37-30(34)38-28-21-18-26(19-22-28)31(35)36/h18-19,21-22,24-25,27H,4-17,20,23H2,1-3H3,(H,32,33).
What are the key properties of 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid?
2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid has a molecular weight of 535.72 g/mol, XLogP of 9.10, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid is sourced from PubChem (CID 153372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).