dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate

C13H21NO8 — CID 10860141

IUPACdimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H21NO8/c1-20-10(15)4-7-13(14(18)19,8-5-11(16)21-2)9-6-12(17)22-3/h4-9H2,1-3H3
InChIKeyFORHCCKVQQRGBQ-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.86
Rot. Bonds10

About dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate

dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate (PubChem CID 10860141) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate.

Molecular Properties

Compound Namedimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate
PubChem CID10860141
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Namedimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H21NO8/c1-20-10(15)4-7-13(14(18)19,8-5-11(16)21-2)9-6-12(17)22-3/h4-9H2,1-3H3
InChIKeyFORHCCKVQQRGBQ-UHFFFAOYSA-N
XLogP0.86
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

4-(2-Carboxyethyl)-4-nitroheptanedioic acid
CID 2801600
Methyl 1-nitrocyclohexanepropionate
CID 144501
4-Methyl-4-nitroheptanedioic acid
CID 226041
Dodecyl 4-methyl-4-nitrohexanoate
CID 4116636
Dimethyl 4,4-dinitroheptanedioate
CID 226097
Di-tert-Butyl-4-nitro-4-(2-Boc ethyl)heptanedioate
CID 11102332
Dimethyl 4-methyl-4-nitroheptanedioate
CID 12815099
1-Nitro-l-(2-ethoxycarbonylethyl)cyclohexane
CID 12936817
4-Nitro-4-propyl-heptanedioic acid
CID 387108
Dimethyl 4-(trifluoromethyl)-4-nitropimelate
CID 14837690
Dimethyl 3-Heptadecyl-3-nitropentane-1,5-dicarboxylate
CID 15500348
Ethyl 4-methyl-4-nitroheptanoate
CID 13440003

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate?
The IUPAC name of dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate (CID 10860141) is dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate.
What is the SMILES notation for dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate?
The canonical SMILES for dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate is COC(=O)CCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate?
The InChIKey is FORHCCKVQQRGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8/c1-20-10(15)4-7-13(14(18)19,8-5-11(16)21-2)9-6-12(17)22-3/h4-9H2,1-3H3.
What are the key properties of dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate?
dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate has a molecular weight of 319.31 g/mol, XLogP of 0.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate is sourced from PubChem (CID 10860141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).