1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen

C16H30N2O7 — CID 160667745

IUPAC1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen
SMILESCCCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OCC.[H][H]
InChIInChI=1S/C16H28N2O7.H2/c1-6-11-25-14(21)16(17-12(3)19,13(20)24-7-2)10-8-9-15(4,5)18(22)23;/h6-11H2,1-5H3,(H,17,19);1H
InChIKeyRMNMGDMYQGKHEL-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.85
Rot. Bonds11

About 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen

1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen (PubChem CID 160667745) has the molecular formula C16H30N2O7 and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen
PubChem CID160667745
Molecular FormulaC16H30N2O7
Molecular Weight362.42 g/mol
Exact Mass362.21
IUPAC Name1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen
SMILESCCCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OCC.[H][H]
InChIInChI=1S/C16H28N2O7.H2/c1-6-11-25-14(21)16(17-12(3)19,13(20)24-7-2)10-8-9-15(4,5)18(22)23;/h6-11H2,1-5H3,(H,17,19);1H
InChIKeyRMNMGDMYQGKHEL-UHFFFAOYSA-N
XLogP1.85
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen (CID 160667745) is 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen is CCCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OCC.[H][H].
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen?
The InChIKey is RMNMGDMYQGKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O7.H2/c1-6-11-25-14(21)16(17-12(3)19,13(20)24-7-2)10-8-9-15(4,5)18(22)23;/h6-11H2,1-5H3,(H,17,19);1H.
What are the key properties of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen?
1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen has a molecular weight of 362.42 g/mol, XLogP of 1.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate;molecular hydrogen is sourced from PubChem (CID 160667745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).