ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol

C20H30N4O10 — CID 14434537

IUPACethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol
SMILESCCOC(=O)C(C)(C)C(C(C)C)N1CCOCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H27NO3.C6H3N3O7/c1-6-18-13(16)14(4,5)12(11(2)3)15-7-9-17-10-8-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11-12H,6-10H2,1-5H3;1-2,10H
InChIKeyYRZJJGSTFVESCI-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.05
Rot. Bonds8

About ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol

ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol (PubChem CID 14434537) has the molecular formula C20H30N4O10 and a molecular weight of 486.48 g/mol. Its IUPAC name is ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol.

Molecular Properties

Compound Nameethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol
PubChem CID14434537
Molecular FormulaC20H30N4O10
Molecular Weight486.48 g/mol
Exact Mass486.20
IUPAC Nameethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol
SMILESCCOC(=O)C(C)(C)C(C(C)C)N1CCOCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H27NO3.C6H3N3O7/c1-6-18-13(16)14(4,5)12(11(2)3)15-7-9-17-10-8-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11-12H,6-10H2,1-5H3;1-2,10H
InChIKeyYRZJJGSTFVESCI-UHFFFAOYSA-N
XLogP3.05
TPSA188.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
CID 54605664
tetrakis(3-methylbutyl)azanium;2,4,6-trinitrophenol
CID 87131013
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol?
The IUPAC name of ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol (CID 14434537) is ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol.
What is the SMILES notation for ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol?
The canonical SMILES for ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol is CCOC(=O)C(C)(C)C(C(C)C)N1CCOCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol?
The InChIKey is YRZJJGSTFVESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3.C6H3N3O7/c1-6-18-13(16)14(4,5)12(11(2)3)15-7-9-17-10-8-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11-12H,6-10H2,1-5H3;1-2,10H.
What are the key properties of ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol?
ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol has a molecular weight of 486.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol is sourced from PubChem (CID 14434537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).