1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate

C12H21NO6 — CID 102132562

IUPAC1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate
SMILESCCC[C@@H](C(=O)OCC)[C@@H](CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H21NO6/c1-4-6-9(12(15)19-5-2)10(13(16)17)7-8-11(14)18-3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyKLINEFKTDZJPOG-NXEZZACHSA-N
MW275.30 g/mol
LogP1.56
Rot. Bonds9

About 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate

1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate (PubChem CID 102132562) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate
PubChem CID102132562
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate
SMILESCCC[C@@H](C(=O)OCC)[C@@H](CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H21NO6/c1-4-6-9(12(15)19-5-2)10(13(16)17)7-8-11(14)18-3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyKLINEFKTDZJPOG-NXEZZACHSA-N
XLogP1.56
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.56
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 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate (CID 102132562) is 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate is CCC[C@@H](C(=O)OCC)[C@@H](CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate?
The InChIKey is KLINEFKTDZJPOG-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO6/c1-4-6-9(12(15)19-5-2)10(13(16)17)7-8-11(14)18-3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate?
1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate has a molecular weight of 275.30 g/mol, XLogP of 1.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate is sourced from PubChem (CID 102132562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).