dimethyl 4-nitro-4-propan-2-ylheptanedioate

C12H21NO6 — CID 121016215

IUPACdimethyl 4-nitro-4-propan-2-ylheptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(C)C)[N+](=O)[O-]
InChIInChI=1S/C12H21NO6/c1-9(2)12(13(16)17,7-5-10(14)18-3)8-6-11(15)19-4/h9H,5-8H2,1-4H3
InChIKeyRQSYUFUHBDDREG-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.56
Rot. Bonds8

About dimethyl 4-nitro-4-propan-2-ylheptanedioate

dimethyl 4-nitro-4-propan-2-ylheptanedioate (PubChem CID 121016215) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is dimethyl 4-nitro-4-propan-2-ylheptanedioate.

Molecular Properties

Compound Namedimethyl 4-nitro-4-propan-2-ylheptanedioate
PubChem CID121016215
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Namedimethyl 4-nitro-4-propan-2-ylheptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(C)C)[N+](=O)[O-]
InChIInChI=1S/C12H21NO6/c1-9(2)12(13(16)17,7-5-10(14)18-3)8-6-11(15)19-4/h9H,5-8H2,1-4H3
InChIKeyRQSYUFUHBDDREG-UHFFFAOYSA-N
XLogP1.56
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-nitro-4-propan-2-ylheptanedioate?
The IUPAC name of dimethyl 4-nitro-4-propan-2-ylheptanedioate (CID 121016215) is dimethyl 4-nitro-4-propan-2-ylheptanedioate.
What is the SMILES notation for dimethyl 4-nitro-4-propan-2-ylheptanedioate?
The canonical SMILES for dimethyl 4-nitro-4-propan-2-ylheptanedioate is COC(=O)CCC(CCC(=O)OC)(C(C)C)[N+](=O)[O-].
What is the InChIKey of dimethyl 4-nitro-4-propan-2-ylheptanedioate?
The InChIKey is RQSYUFUHBDDREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-9(2)12(13(16)17,7-5-10(14)18-3)8-6-11(15)19-4/h9H,5-8H2,1-4H3.
What are the key properties of dimethyl 4-nitro-4-propan-2-ylheptanedioate?
dimethyl 4-nitro-4-propan-2-ylheptanedioate has a molecular weight of 275.30 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-nitro-4-propan-2-ylheptanedioate is sourced from PubChem (CID 121016215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).