2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate

C31H51NO7 — CID 164938717

IUPAC2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
SMILESCCCCCCCC(CCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H51NO7/c1-4-7-10-12-14-18-28(38-31(34)39-29-23-21-27(22-24-29)32(35)36)19-15-20-30(33)37-25-26(16-9-6-3)17-13-11-8-5-2/h21-24,26,28H,4-20,25H2,1-3H3
InChIKeyDMLBVSPJXPUTQB-UHFFFAOYSA-N
MW549.75 g/mol
LogP9.33
Rot. Bonds23

About 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate

2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate (PubChem CID 164938717) has the molecular formula C31H51NO7 and a molecular weight of 549.75 g/mol. Its IUPAC name is 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate.

Molecular Properties

Compound Name2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
PubChem CID164938717
Molecular FormulaC31H51NO7
Molecular Weight549.75 g/mol
Exact Mass549.37
IUPAC Name2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
SMILESCCCCCCCC(CCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H51NO7/c1-4-7-10-12-14-18-28(38-31(34)39-29-23-21-27(22-24-29)32(35)36)19-15-20-30(33)37-25-26(16-9-6-3)17-13-11-8-5-2/h21-24,26,28H,4-20,25H2,1-3H3
InChIKeyDMLBVSPJXPUTQB-UHFFFAOYSA-N
XLogP9.33
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 59.33
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)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
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
2-(2-butyloctyl)-5-(4-nitrophenoxy)carbonyloxyundecanoic acid
CID 153372706
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
(4-nitrophenyl) hexacosanoate
CID 10907416
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
decyl (4-nitrophenyl) carbonate
CID 139808256

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate?
The IUPAC name of 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate (CID 164938717) is 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate.
What is the SMILES notation for 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate?
The canonical SMILES for 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate is CCCCCCCC(CCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate?
The InChIKey is DMLBVSPJXPUTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO7/c1-4-7-10-12-14-18-28(38-31(34)39-29-23-21-27(22-24-29)32(35)36)19-15-20-30(33)37-25-26(16-9-6-3)17-13-11-8-5-2/h21-24,26,28H,4-20,25H2,1-3H3.
What are the key properties of 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate?
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate has a molecular weight of 549.75 g/mol, XLogP of 9.33, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate is sourced from PubChem (CID 164938717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).