dimethyl 4-heptadecyl-4-nitroheptanedioate

C26H49NO6 — CID 15500348

IUPACdimethyl 4-heptadecyl-4-nitroheptanedioate
SMILESCCCCCCCCCCCCCCCCCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C26H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27(30)31,22-19-24(28)32-2)23-20-25(29)33-3/h4-23H2,1-3H3
InChIKeySUZKKHGKWSOOSZ-UHFFFAOYSA-N
MW471.68 g/mol
LogP7.17
Rot. Bonds23

About dimethyl 4-heptadecyl-4-nitroheptanedioate

dimethyl 4-heptadecyl-4-nitroheptanedioate (PubChem CID 15500348) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is dimethyl 4-heptadecyl-4-nitroheptanedioate.

Molecular Properties

Compound Namedimethyl 4-heptadecyl-4-nitroheptanedioate
PubChem CID15500348
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Namedimethyl 4-heptadecyl-4-nitroheptanedioate
SMILESCCCCCCCCCCCCCCCCCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C26H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27(30)31,22-19-24(28)32-2)23-20-25(29)33-3/h4-23H2,1-3H3
InChIKeySUZKKHGKWSOOSZ-UHFFFAOYSA-N
XLogP7.17
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 dimethyl 4-heptadecyl-4-nitroheptanedioate?
The IUPAC name of dimethyl 4-heptadecyl-4-nitroheptanedioate (CID 15500348) is dimethyl 4-heptadecyl-4-nitroheptanedioate.
What is the SMILES notation for dimethyl 4-heptadecyl-4-nitroheptanedioate?
The canonical SMILES for dimethyl 4-heptadecyl-4-nitroheptanedioate is CCCCCCCCCCCCCCCCCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 4-heptadecyl-4-nitroheptanedioate?
The InChIKey is SUZKKHGKWSOOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27(30)31,22-19-24(28)32-2)23-20-25(29)33-3/h4-23H2,1-3H3.
What are the key properties of dimethyl 4-heptadecyl-4-nitroheptanedioate?
dimethyl 4-heptadecyl-4-nitroheptanedioate has a molecular weight of 471.68 g/mol, XLogP of 7.17, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-heptadecyl-4-nitroheptanedioate is sourced from PubChem (CID 15500348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).