diethyl 4-nitro-4-prop-2-enylheptanedioate

C14H23NO6 — CID 102173570

IUPACdiethyl 4-nitro-4-prop-2-enylheptanedioate
SMILESC=CCC(CCC(=O)OCC)(CCC(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C14H23NO6/c1-4-9-14(15(18)19,10-7-12(16)20-5-2)11-8-13(17)21-6-3/h4H,1,5-11H2,2-3H3
InChIKeyOHHSMCSJMUIOOQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.26
Rot. Bonds11

About diethyl 4-nitro-4-prop-2-enylheptanedioate

diethyl 4-nitro-4-prop-2-enylheptanedioate (PubChem CID 102173570) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is diethyl 4-nitro-4-prop-2-enylheptanedioate.

Molecular Properties

Compound Namediethyl 4-nitro-4-prop-2-enylheptanedioate
PubChem CID102173570
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namediethyl 4-nitro-4-prop-2-enylheptanedioate
SMILESC=CCC(CCC(=O)OCC)(CCC(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C14H23NO6/c1-4-9-14(15(18)19,10-7-12(16)20-5-2)11-8-13(17)21-6-3/h4H,1,5-11H2,2-3H3
InChIKeyOHHSMCSJMUIOOQ-UHFFFAOYSA-N
XLogP2.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 diethyl 4-nitro-4-prop-2-enylheptanedioate?
The IUPAC name of diethyl 4-nitro-4-prop-2-enylheptanedioate (CID 102173570) is diethyl 4-nitro-4-prop-2-enylheptanedioate.
What is the SMILES notation for diethyl 4-nitro-4-prop-2-enylheptanedioate?
The canonical SMILES for diethyl 4-nitro-4-prop-2-enylheptanedioate is C=CCC(CCC(=O)OCC)(CCC(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl 4-nitro-4-prop-2-enylheptanedioate?
The InChIKey is OHHSMCSJMUIOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-4-9-14(15(18)19,10-7-12(16)20-5-2)11-8-13(17)21-6-3/h4H,1,5-11H2,2-3H3.
What are the key properties of diethyl 4-nitro-4-prop-2-enylheptanedioate?
diethyl 4-nitro-4-prop-2-enylheptanedioate has a molecular weight of 301.34 g/mol, XLogP of 2.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-nitro-4-prop-2-enylheptanedioate is sourced from PubChem (CID 102173570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).