ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate

C20H28N4O14 — CID 145476901

IUPACethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate
SMILESC=Cc1cc(OC(=O)CC(CO[N+](=O)[O-])CO[N+](=O)[O-])ccc1OC(=O)CC(CON)CO[N+](=O)[O-].CC
InChIInChI=1S/C18H22N4O14.C2H6/c1-2-14-7-15(35-17(23)6-13(10-33-21(27)28)11-34-22(29)30)3-4-16(14)36-18(24)5-12(8-31-19)9-32-20(25)26;1-2/h2-4,7,12-13H,1,5-6,8-11,19H2;1-2H3
InChIKeyWYEJTYCLRRTBOP-UHFFFAOYSA-N
MW548.46 g/mol
LogP1.69
Rot. Bonds18

About ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate

ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate (PubChem CID 145476901) has the molecular formula C20H28N4O14 and a molecular weight of 548.46 g/mol. Its IUPAC name is ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate.

Molecular Properties

Compound Nameethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate
PubChem CID145476901
Molecular FormulaC20H28N4O14
Molecular Weight548.46 g/mol
Exact Mass548.16
IUPAC Nameethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate
SMILESC=Cc1cc(OC(=O)CC(CO[N+](=O)[O-])CO[N+](=O)[O-])ccc1OC(=O)CC(CON)CO[N+](=O)[O-].CC
InChIInChI=1S/C18H22N4O14.C2H6/c1-2-14-7-15(35-17(23)6-13(10-33-21(27)28)11-34-22(29)30)3-4-16(14)36-18(24)5-12(8-31-19)9-32-20(25)26;1-2/h2-4,7,12-13H,1,5-6,8-11,19H2;1-2H3
InChIKeyWYEJTYCLRRTBOP-UHFFFAOYSA-N
XLogP1.69
TPSA244.96 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
CID 145476913
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
CID 145476903
[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
CID 89241621
[3-ethenyl-4-(11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoyloxy)phenyl] 11,11,12,12,13,13,14,14,15,15,16,16,16-tridecafluorohexadecanoate
CID 101194805
phenyl 3-nitropent-4-enoate
CID 121272529
2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
CID 89241479
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
[3,4-bis(2-hydroxypropanoyloxy)phenyl] 2-hydroxypropanoate;ethane
CID 143197438
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
2-ethenyl-1,4-bis(1-ethoxyethoxy)benzene
CID 102247848

Frequently Asked Questions

What is the IUPAC name of ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate?
The IUPAC name of ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate (CID 145476901) is ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate.
What is the SMILES notation for ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate?
The canonical SMILES for ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate is C=Cc1cc(OC(=O)CC(CO[N+](=O)[O-])CO[N+](=O)[O-])ccc1OC(=O)CC(CON)CO[N+](=O)[O-].CC.
What is the InChIKey of ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate?
The InChIKey is WYEJTYCLRRTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O14.C2H6/c1-2-14-7-15(35-17(23)6-13(10-33-21(27)28)11-34-22(29)30)3-4-16(14)36-18(24)5-12(8-31-19)9-32-20(25)26;1-2/h2-4,7,12-13H,1,5-6,8-11,19H2;1-2H3.
What are the key properties of ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate?
ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate has a molecular weight of 548.46 g/mol, XLogP of 1.69, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate is sourced from PubChem (CID 145476901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).