diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate

C20H29NO6 — CID 86177391

IUPACdiethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CCCC(C)(C)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H29NO6/c1-5-26-18(22)17(19(23)27-6-2)16(15-11-8-7-9-12-15)13-10-14-20(3,4)21(24)25/h7-9,11-12,16-17H,5-6,10,13-14H2,1-4H3
InChIKeySNWHEHHFAXOFJQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.74
Rot. Bonds11

About diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate

diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate (PubChem CID 86177391) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
PubChem CID86177391
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namediethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CCCC(C)(C)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H29NO6/c1-5-26-18(22)17(19(23)27-6-2)16(15-11-8-7-9-12-15)13-10-14-20(3,4)21(24)25/h7-9,11-12,16-17H,5-6,10,13-14H2,1-4H3
InChIKeySNWHEHHFAXOFJQ-UHFFFAOYSA-N
XLogP3.74
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate
CID 139256375
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882
diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
CID 101497480

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate?
The IUPAC name of diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate (CID 86177391) is diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate?
The canonical SMILES for diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(CCCC(C)(C)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate?
The InChIKey is SNWHEHHFAXOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-5-26-18(22)17(19(23)27-6-2)16(15-11-8-7-9-12-15)13-10-14-20(3,4)21(24)25/h7-9,11-12,16-17H,5-6,10,13-14H2,1-4H3.
What are the key properties of diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate?
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate has a molecular weight of 379.45 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate is sourced from PubChem (CID 86177391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).