dimethyl 2-nitrohexadecanedioate

C18H33NO6 — CID 146193029

IUPACdimethyl 2-nitrohexadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCC(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C18H33NO6/c1-24-17(20)15-13-11-9-7-5-3-4-6-8-10-12-14-16(19(22)23)18(21)25-2/h16H,3-15H2,1-2H3
InChIKeyWGDZAEJOCHPWCQ-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.05
Rot. Bonds16

About dimethyl 2-nitrohexadecanedioate

dimethyl 2-nitrohexadecanedioate (PubChem CID 146193029) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is dimethyl 2-nitrohexadecanedioate.

Molecular Properties

Compound Namedimethyl 2-nitrohexadecanedioate
PubChem CID146193029
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Namedimethyl 2-nitrohexadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCC(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C18H33NO6/c1-24-17(20)15-13-11-9-7-5-3-4-6-8-10-12-14-16(19(22)23)18(21)25-2/h16H,3-15H2,1-2H3
InChIKeyWGDZAEJOCHPWCQ-UHFFFAOYSA-N
XLogP4.05
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.05
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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Related Compounds

methyl 8-chloro-8-nitrooctanoate
CID 134975692
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
dimethyl 2-methylnonanedioate
CID 560319
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 8-nitrooctanoate
CID 13411627
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-nitrohexadecanedioate?
The IUPAC name of dimethyl 2-nitrohexadecanedioate (CID 146193029) is dimethyl 2-nitrohexadecanedioate.
What is the SMILES notation for dimethyl 2-nitrohexadecanedioate?
The canonical SMILES for dimethyl 2-nitrohexadecanedioate is COC(=O)CCCCCCCCCCCCCC(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-nitrohexadecanedioate?
The InChIKey is WGDZAEJOCHPWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-24-17(20)15-13-11-9-7-5-3-4-6-8-10-12-14-16(19(22)23)18(21)25-2/h16H,3-15H2,1-2H3.
What are the key properties of dimethyl 2-nitrohexadecanedioate?
dimethyl 2-nitrohexadecanedioate has a molecular weight of 359.46 g/mol, XLogP of 4.05, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-nitrohexadecanedioate is sourced from PubChem (CID 146193029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).