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

C12H23NO4 — CID 94036649

IUPACpentyl (2R,5R)-2-methyl-5-nitrohexanoate
SMILESCCCCCOC(=O)[C@H](C)CC[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C12H23NO4/c1-4-5-6-9-17-12(14)10(2)7-8-11(3)13(15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyNNDVZLCYXYHVRL-GHMZBOCLSA-N
MW245.32 g/mol
LogP2.80
Rot. Bonds9

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

pentyl (2R,5R)-2-methyl-5-nitrohexanoate (PubChem CID 94036649) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is pentyl (2R,5R)-2-methyl-5-nitrohexanoate.

Molecular Properties

Compound Namepentyl (2R,5R)-2-methyl-5-nitrohexanoate
PubChem CID94036649
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepentyl (2R,5R)-2-methyl-5-nitrohexanoate
SMILESCCCCCOC(=O)[C@H](C)CC[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C12H23NO4/c1-4-5-6-9-17-12(14)10(2)7-8-11(3)13(15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyNNDVZLCYXYHVRL-GHMZBOCLSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
pentyl 2-nitropropanoate
CID 91619014
5-methylhexyl 2-methylheptanoate
CID 18757740
pentyl 2,2-dimethyl-5-nitrohexanoate
CID 90481750
butyl 2-methyloctanoate
CID 54180722
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
dodecyl 2-amino-3-methylbutanoate
CID 6453804
heptyl 2-aminopropanoate
CID 14657662

Frequently Asked Questions

What is the IUPAC name of pentyl (2R,5R)-2-methyl-5-nitrohexanoate?
The IUPAC name of pentyl (2R,5R)-2-methyl-5-nitrohexanoate (CID 94036649) is pentyl (2R,5R)-2-methyl-5-nitrohexanoate.
What is the SMILES notation for pentyl (2R,5R)-2-methyl-5-nitrohexanoate?
The canonical SMILES for pentyl (2R,5R)-2-methyl-5-nitrohexanoate is CCCCCOC(=O)[C@H](C)CC[C@@H](C)[N+](=O)[O-].
What is the InChIKey of pentyl (2R,5R)-2-methyl-5-nitrohexanoate?
The InChIKey is NNDVZLCYXYHVRL-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-5-6-9-17-12(14)10(2)7-8-11(3)13(15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of pentyl (2R,5R)-2-methyl-5-nitrohexanoate?
pentyl (2R,5R)-2-methyl-5-nitrohexanoate has a molecular weight of 245.32 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2R,5R)-2-methyl-5-nitrohexanoate is sourced from PubChem (CID 94036649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).