methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate

C43H85NO11 — CID 158175096

IUPACmethane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate
SMILESC.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C35H53NO11.8CH4/c1-6-8-10-11-12-13-14-16-30(21-26(3)37)46-35(40)23-31(15-9-7-2)47-33(38)22-27(4)45-34(39)24-32(43-5)25-44-29-19-17-28(18-20-29)36(41)42;;;;;;;;/h13-14,17-20,27,30-32H,6-12,15-16,21-25H2,1-5H3;8*1H4
InChIKeyFXXGTCQOKYDBCO-UHFFFAOYSA-N
MW792.15 g/mol
LogP12.09
Rot. Bonds26

About methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate

methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate (PubChem CID 158175096) has the molecular formula C43H85NO11 and a molecular weight of 792.15 g/mol. Its IUPAC name is methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate.

Molecular Properties

Compound Namemethane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate
PubChem CID158175096
Molecular FormulaC43H85NO11
Molecular Weight792.15 g/mol
Exact Mass791.61
IUPAC Namemethane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate
SMILESC.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C35H53NO11.8CH4/c1-6-8-10-11-12-13-14-16-30(21-26(3)37)46-35(40)23-31(15-9-7-2)47-33(38)22-27(4)45-34(39)24-32(43-5)25-44-29-19-17-28(18-20-29)36(41)42;;;;;;;;/h13-14,17-20,27,30-32H,6-12,15-16,21-25H2,1-5H3;8*1H4
InChIKeyFXXGTCQOKYDBCO-UHFFFAOYSA-N
XLogP12.09
TPSA157.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.15
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 162263576
2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 58785831
methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 160696626
2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenyl)sulfanyl-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 59768334
2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
CID 59067566
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one
CID 161381514
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967

Frequently Asked Questions

What is the IUPAC name of methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate?
The IUPAC name of methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate (CID 158175096) is methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate.
What is the SMILES notation for methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate?
The canonical SMILES for methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate is C.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc([N+](=O)[O-])cc1)OC.
What is the InChIKey of methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate?
The InChIKey is FXXGTCQOKYDBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO11.8CH4/c1-6-8-10-11-12-13-14-16-30(21-26(3)37)46-35(40)23-31(15-9-7-2)47-33(38)22-27(4)45-34(39)24-32(43-5)25-44-29-19-17-28(18-20-29)36(41)42;;;;;;;;/h13-14,17-20,27,30-32H,6-12,15-16,21-25H2,1-5H3;8*1H4.
What are the key properties of methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate?
methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate has a molecular weight of 792.15 g/mol, XLogP of 12.09, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate is sourced from PubChem (CID 158175096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).