10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid

C31H51NO7 — CID 172728167

IUPAC10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C31H51NO7/c1-3-5-7-9-11-14-18-26(30(33)34)19-15-12-10-13-17-21-28(20-16-8-6-4-2)38-31(35)39-29-24-22-27(23-25-29)32(36)37/h22-26,28H,3-21H2,1-2H3,(H,33,34)
InChIKeyHKUBRZZCJNFQIB-UHFFFAOYSA-N
MW549.75 g/mol
LogP9.63
Rot. Bonds24

About 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid

10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid (PubChem CID 172728167) has the molecular formula C31H51NO7 and a molecular weight of 549.75 g/mol. Its IUPAC name is 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid.

Molecular Properties

Compound Name10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
PubChem CID172728167
Molecular FormulaC31H51NO7
Molecular Weight549.75 g/mol
Exact Mass549.37
IUPAC Name10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C31H51NO7/c1-3-5-7-9-11-14-18-26(30(33)34)19-15-12-10-13-17-21-28(20-16-8-6-4-2)38-31(35)39-29-24-22-27(23-25-29)32(36)37/h22-26,28H,3-21H2,1-2H3,(H,33,34)
InChIKeyHKUBRZZCJNFQIB-UHFFFAOYSA-N
XLogP9.63
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 59.63
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

henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
CID 153372706
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
(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
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810

Frequently Asked Questions

What is the IUPAC name of 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid?
The IUPAC name of 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid (CID 172728167) is 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid.
What is the SMILES notation for 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid?
The canonical SMILES for 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid is CCCCCCCCC(CCCCCCCC(CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid?
The InChIKey is HKUBRZZCJNFQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO7/c1-3-5-7-9-11-14-18-26(30(33)34)19-15-12-10-13-17-21-28(20-16-8-6-4-2)38-31(35)39-29-24-22-27(23-25-29)32(36)37/h22-26,28H,3-21H2,1-2H3,(H,33,34).
What are the key properties of 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid?
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid has a molecular weight of 549.75 g/mol, XLogP of 9.63, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid is sourced from PubChem (CID 172728167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).