dimethyl 4-methyl-4-nitroheptanedioate

C10H17NO6 — CID 12815099

IUPACdimethyl 4-methyl-4-nitroheptanedioate
SMILESCOC(=O)CCC(C)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO6/c1-10(11(14)15,6-4-8(12)16-2)7-5-9(13)17-3/h4-7H2,1-3H3
InChIKeyWHHKSLHNPYTRMH-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.93
Rot. Bonds7

About dimethyl 4-methyl-4-nitroheptanedioate

dimethyl 4-methyl-4-nitroheptanedioate (PubChem CID 12815099) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is dimethyl 4-methyl-4-nitroheptanedioate.

Molecular Properties

Compound Namedimethyl 4-methyl-4-nitroheptanedioate
PubChem CID12815099
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Namedimethyl 4-methyl-4-nitroheptanedioate
SMILESCOC(=O)CCC(C)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO6/c1-10(11(14)15,6-4-8(12)16-2)7-5-9(13)17-3/h4-7H2,1-3H3
InChIKeyWHHKSLHNPYTRMH-UHFFFAOYSA-N
XLogP0.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.93
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-methyl-4-nitroheptanedioate?
The IUPAC name of dimethyl 4-methyl-4-nitroheptanedioate (CID 12815099) is dimethyl 4-methyl-4-nitroheptanedioate.
What is the SMILES notation for dimethyl 4-methyl-4-nitroheptanedioate?
The canonical SMILES for dimethyl 4-methyl-4-nitroheptanedioate is COC(=O)CCC(C)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 4-methyl-4-nitroheptanedioate?
The InChIKey is WHHKSLHNPYTRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(11(14)15,6-4-8(12)16-2)7-5-9(13)17-3/h4-7H2,1-3H3.
What are the key properties of dimethyl 4-methyl-4-nitroheptanedioate?
dimethyl 4-methyl-4-nitroheptanedioate has a molecular weight of 247.25 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-4-nitroheptanedioate is sourced from PubChem (CID 12815099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).