diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate

C16H27NO8 — CID 12066023

IUPACdiethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)(CCC(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C16H27NO8/c1-4-23-13(18)7-10-16(17(21)22,11-8-14(19)24-5-2)12-9-15(20)25-6-3/h4-12H2,1-3H3
InChIKeyCKELTDXDXHZZRK-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.03
Rot. Bonds13

About diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate

diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate (PubChem CID 12066023) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate.

Molecular Properties

Compound Namediethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate
PubChem CID12066023
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Namediethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)(CCC(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C16H27NO8/c1-4-23-13(18)7-10-16(17(21)22,11-8-14(19)24-5-2)12-9-15(20)25-6-3/h4-12H2,1-3H3
InChIKeyCKELTDXDXHZZRK-UHFFFAOYSA-N
XLogP2.03
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate?
The IUPAC name of diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate (CID 12066023) is diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate.
What is the SMILES notation for diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate?
The canonical SMILES for diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate is CCOC(=O)CCC(CCC(=O)OCC)(CCC(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate?
The InChIKey is CKELTDXDXHZZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO8/c1-4-23-13(18)7-10-16(17(21)22,11-8-14(19)24-5-2)12-9-15(20)25-6-3/h4-12H2,1-3H3.
What are the key properties of diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate?
diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate has a molecular weight of 361.39 g/mol, XLogP of 2.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate is sourced from PubChem (CID 12066023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).