ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate

C24H42N2O8 — CID 161177225

IUPACethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
SMILESC=C(C(=O)OCCCC(C(C)CCC(C)(CC(C(=O)OCC)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C(C)C
InChIInChI=1S/C24H42N2O8/c1-9-33-23(28)20(17(4)5)15-24(8,26(31)32)13-12-18(6)21(25(29)30)11-10-14-34-22(27)19(7)16(2)3/h16-18,20-21H,7,9-15H2,1-6,8H3
InChIKeyURYXMWHNOABOHZ-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.84
Rot. Bonds17

About ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate

ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate (PubChem CID 161177225) has the molecular formula C24H42N2O8 and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate.

Molecular Properties

Compound Nameethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
PubChem CID161177225
Molecular FormulaC24H42N2O8
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC Nameethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
SMILESC=C(C(=O)OCCCC(C(C)CCC(C)(CC(C(=O)OCC)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C(C)C
InChIInChI=1S/C24H42N2O8/c1-9-33-23(28)20(17(4)5)15-24(8,26(31)32)13-12-18(6)21(25(29)30)11-10-14-34-22(27)19(7)16(2)3/h16-18,20-21H,7,9-15H2,1-6,8H3
InChIKeyURYXMWHNOABOHZ-UHFFFAOYSA-N
XLogP4.84
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

Ethyl 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
[8-Methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium
CID 147950066
Methyl 2,4-dimethyl-6-(2-methylprop-2-enoyloxy)-4,7-dinitrooctanoate
CID 155469246
Methyl 2-ethyl-4-methyl-4-nitropentanoate;methyl 2-methylidenebutanoate;2-nitropropane
CID 157754176
Ethyl 3-methyl-2-methylidenebutanoate;ethyl 4-methyl-4-nitro-2-propan-2-ylpentanoate;2-nitropropane
CID 158227579
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane
CID 159583476
Ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
CID 160967401
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane
CID 167603539
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate
CID 101497486

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate?
The IUPAC name of ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate (CID 161177225) is ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate.
What is the SMILES notation for ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate?
The canonical SMILES for ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate is C=C(C(=O)OCCCC(C(C)CCC(C)(CC(C(=O)OCC)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate?
The InChIKey is URYXMWHNOABOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O8/c1-9-33-23(28)20(17(4)5)15-24(8,26(31)32)13-12-18(6)21(25(29)30)11-10-14-34-22(27)19(7)16(2)3/h16-18,20-21H,7,9-15H2,1-6,8H3.
What are the key properties of ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate?
ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate has a molecular weight of 486.61 g/mol, XLogP of 4.84, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate is sourced from PubChem (CID 161177225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).