dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate

C10H14F3NO6 — CID 14837690

IUPACdimethyl 4-nitro-4-(trifluoromethyl)heptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H14F3NO6/c1-19-7(15)3-5-9(14(17)18,10(11,12)13)6-4-8(16)20-2/h3-6H2,1-2H3
InChIKeyGTBQWDBTHIMZJK-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.47
Rot. Bonds7

About dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate

dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate (PubChem CID 14837690) has the molecular formula C10H14F3NO6 and a molecular weight of 301.22 g/mol. Its IUPAC name is dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate.

Molecular Properties

Compound Namedimethyl 4-nitro-4-(trifluoromethyl)heptanedioate
PubChem CID14837690
Molecular FormulaC10H14F3NO6
Molecular Weight301.22 g/mol
Exact Mass301.08
IUPAC Namedimethyl 4-nitro-4-(trifluoromethyl)heptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H14F3NO6/c1-19-7(15)3-5-9(14(17)18,10(11,12)13)6-4-8(16)20-2/h3-6H2,1-2H3
InChIKeyGTBQWDBTHIMZJK-UHFFFAOYSA-N
XLogP1.47
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.47
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-(trifluoromethyl)heptanedioate?
The IUPAC name of dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate (CID 14837690) is dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate.
What is the SMILES notation for dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate?
The canonical SMILES for dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate is COC(=O)CCC(CCC(=O)OC)([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate?
The InChIKey is GTBQWDBTHIMZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO6/c1-19-7(15)3-5-9(14(17)18,10(11,12)13)6-4-8(16)20-2/h3-6H2,1-2H3.
What are the key properties of dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate?
dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate has a molecular weight of 301.22 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-nitro-4-(trifluoromethyl)heptanedioate is sourced from PubChem (CID 14837690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).