methyl (2R,5S)-2-methyl-5-nitrohexanoate

C8H15NO4 — CID 94036642

IUPACmethyl (2R,5S)-2-methyl-5-nitrohexanoate
SMILESCOC(=O)[C@H](C)CC[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-6(8(10)13-3)4-5-7(2)9(11)12/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyDNEMFPDMBPNXRI-RQJHMYQMSA-N
MW189.21 g/mol
LogP1.24
Rot. Bonds5

About methyl (2R,5S)-2-methyl-5-nitrohexanoate

methyl (2R,5S)-2-methyl-5-nitrohexanoate (PubChem CID 94036642) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl (2R,5S)-2-methyl-5-nitrohexanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-2-methyl-5-nitrohexanoate
PubChem CID94036642
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namemethyl (2R,5S)-2-methyl-5-nitrohexanoate
SMILESCOC(=O)[C@H](C)CC[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-6(8(10)13-3)4-5-7(2)9(11)12/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyDNEMFPDMBPNXRI-RQJHMYQMSA-N
XLogP1.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

pentyl (2R,5R)-2-methyl-5-nitrohexanoate
CID 94036649
methyl 4-iodo-2-methylbutanoate
CID 71420285
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
CID 22892683
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 3-(methoxyamino)-2-methylpropanoate
CID 60702587
methyl 5-(fluoromethyl)-2-methyloctanoate
CID 163222949
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-methyl-5-nitrohexanoate?
The IUPAC name of methyl (2R,5S)-2-methyl-5-nitrohexanoate (CID 94036642) is methyl (2R,5S)-2-methyl-5-nitrohexanoate.
What is the SMILES notation for methyl (2R,5S)-2-methyl-5-nitrohexanoate?
The canonical SMILES for methyl (2R,5S)-2-methyl-5-nitrohexanoate is COC(=O)[C@H](C)CC[C@H](C)[N+](=O)[O-].
What is the InChIKey of methyl (2R,5S)-2-methyl-5-nitrohexanoate?
The InChIKey is DNEMFPDMBPNXRI-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(8(10)13-3)4-5-7(2)9(11)12/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of methyl (2R,5S)-2-methyl-5-nitrohexanoate?
methyl (2R,5S)-2-methyl-5-nitrohexanoate has a molecular weight of 189.21 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-methyl-5-nitrohexanoate is sourced from PubChem (CID 94036642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).