diethyl 2-(2-methyl-2-nitropropyl)heptanedioate

C15H27NO6 — CID 139389059

IUPACdiethyl 2-(2-methyl-2-nitropropyl)heptanedioate
SMILESCCOC(=O)CCCCC(CC(C)(C)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C15H27NO6/c1-5-21-13(17)10-8-7-9-12(14(18)22-6-2)11-15(3,4)16(19)20/h12H,5-11H2,1-4H3
InChIKeyRVOKUENOTFVMPP-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.73
Rot. Bonds11

About diethyl 2-(2-methyl-2-nitropropyl)heptanedioate

diethyl 2-(2-methyl-2-nitropropyl)heptanedioate (PubChem CID 139389059) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is diethyl 2-(2-methyl-2-nitropropyl)heptanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-2-nitropropyl)heptanedioate
PubChem CID139389059
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Namediethyl 2-(2-methyl-2-nitropropyl)heptanedioate
SMILESCCOC(=O)CCCCC(CC(C)(C)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C15H27NO6/c1-5-21-13(17)10-8-7-9-12(14(18)22-6-2)11-15(3,4)16(19)20/h12H,5-11H2,1-4H3
InChIKeyRVOKUENOTFVMPP-UHFFFAOYSA-N
XLogP2.73
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-acetyl-6-methyl-6-nitroheptanoate
CID 159715887
diethyl 2-(bromomethyl)heptanedioate
CID 131852728
2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
CID 159977875
diethyl hexanedioate
CID 160747628
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
diethyl icosanedioate
CID 5058538
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyl-2-nitropropyl)heptanedioate?
The IUPAC name of diethyl 2-(2-methyl-2-nitropropyl)heptanedioate (CID 139389059) is diethyl 2-(2-methyl-2-nitropropyl)heptanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-2-nitropropyl)heptanedioate?
The canonical SMILES for diethyl 2-(2-methyl-2-nitropropyl)heptanedioate is CCOC(=O)CCCCC(CC(C)(C)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methyl-2-nitropropyl)heptanedioate?
The InChIKey is RVOKUENOTFVMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-5-21-13(17)10-8-7-9-12(14(18)22-6-2)11-15(3,4)16(19)20/h12H,5-11H2,1-4H3.
What are the key properties of diethyl 2-(2-methyl-2-nitropropyl)heptanedioate?
diethyl 2-(2-methyl-2-nitropropyl)heptanedioate has a molecular weight of 317.38 g/mol, XLogP of 2.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-2-nitropropyl)heptanedioate is sourced from PubChem (CID 139389059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).