butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate

C23H35NO7 — CID 164737802

IUPACbutyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
SMILESCCCCCCCCC(CCC(=O)OCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H35NO7/c1-3-5-7-8-9-10-11-20(16-17-22(25)29-18-6-4-2)30-23(26)31-21-14-12-19(13-15-21)24(27)28/h12-15,20H,3-11,16-18H2,1-2H3
InChIKeyDOMIBAVJFUGDOU-UHFFFAOYSA-N
MW437.53 g/mol
LogP6.35
Rot. Bonds16

About butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate

butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate (PubChem CID 164737802) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate.

Molecular Properties

Compound Namebutyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
PubChem CID164737802
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Namebutyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
SMILESCCCCCCCCC(CCC(=O)OCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H35NO7/c1-3-5-7-8-9-10-11-20(16-17-22(25)29-18-6-4-2)30-23(26)31-21-14-12-19(13-15-21)24(27)28/h12-15,20H,3-11,16-18H2,1-2H3
InChIKeyDOMIBAVJFUGDOU-UHFFFAOYSA-N
XLogP6.35
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 56.35
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

henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
decyl (4-nitrophenyl) carbonate
CID 139808256
[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
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 2-propyloctanoate
CID 151106755

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate?
The IUPAC name of butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate (CID 164737802) is butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate.
What is the SMILES notation for butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate?
The canonical SMILES for butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate is CCCCCCCCC(CCC(=O)OCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate?
The InChIKey is DOMIBAVJFUGDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO7/c1-3-5-7-8-9-10-11-20(16-17-22(25)29-18-6-4-2)30-23(26)31-21-14-12-19(13-15-21)24(27)28/h12-15,20H,3-11,16-18H2,1-2H3.
What are the key properties of butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate?
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate has a molecular weight of 437.53 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate is sourced from PubChem (CID 164737802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).