(2R)-2-[(1S)-1-nitropropyl]octanal

C11H21NO3 — CID 101487012

IUPAC(2R)-2-[(1S)-1-nitropropyl]octanal
SMILESCCCCCC[C@@H](C=O)[C@H](CC)[N+](=O)[O-]
InChIInChI=1S/C11H21NO3/c1-3-5-6-7-8-10(9-13)11(4-2)12(14)15/h9-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyCYAYUEIYSLUPNM-QWRGUYRKSA-N
MW215.29 g/mol
LogP2.83
Rot. Bonds9

About (2R)-2-[(1S)-1-nitropropyl]octanal

(2R)-2-[(1S)-1-nitropropyl]octanal (PubChem CID 101487012) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-nitropropyl]octanal.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-nitropropyl]octanal
PubChem CID101487012
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(2R)-2-[(1S)-1-nitropropyl]octanal
SMILESCCCCCC[C@@H](C=O)[C@H](CC)[N+](=O)[O-]
InChIInChI=1S/C11H21NO3/c1-3-5-6-7-8-10(9-13)11(4-2)12(14)15/h9-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyCYAYUEIYSLUPNM-QWRGUYRKSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

4-Methyl-4-nitrooctanal
CID 44460643
(2R,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 12164845
(2S,3S)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 58500190
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601
(2R)-2-[(1R)-1-nitropropyl]octanal
CID 101487011
(2R)-2-[(2R)-1-nitropentan-2-yl]octanal
CID 101500268
(2R)-2-[(2R)-1-nitropentan-2-yl]decanal
CID 101500269
(2R)-2-[(2R)-1-nitropentan-2-yl]dodecanal
CID 101500270
(2R)-2-[(2R)-1-nitrohexan-2-yl]decanal
CID 101500272
(2S,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 101850345

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-nitropropyl]octanal?
The IUPAC name of (2R)-2-[(1S)-1-nitropropyl]octanal (CID 101487012) is (2R)-2-[(1S)-1-nitropropyl]octanal.
What is the SMILES notation for (2R)-2-[(1S)-1-nitropropyl]octanal?
The canonical SMILES for (2R)-2-[(1S)-1-nitropropyl]octanal is CCCCCC[C@@H](C=O)[C@H](CC)[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(1S)-1-nitropropyl]octanal?
The InChIKey is CYAYUEIYSLUPNM-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-5-6-7-8-10(9-13)11(4-2)12(14)15/h9-11H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-nitropropyl]octanal?
(2R)-2-[(1S)-1-nitropropyl]octanal has a molecular weight of 215.29 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-nitropropyl]octanal is sourced from PubChem (CID 101487012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).