(2S)-2-ethyl-3-(nitromethyl)nonanal

C12H23NO3 — CID 134964712

IUPAC(2S)-2-ethyl-3-(nitromethyl)nonanal
SMILESCCCCCCC(C[N+](=O)[O-])[C@@H](C=O)CC
InChIInChI=1S/C12H23NO3/c1-3-5-6-7-8-12(9-13(15)16)11(4-2)10-14/h10-12H,3-9H2,1-2H3/t11-,12?/m1/s1
InChIKeyCTIYGDLUDCUGHE-JHJMLUEUSA-N
MW229.32 g/mol
LogP3.07
Rot. Bonds10

About (2S)-2-ethyl-3-(nitromethyl)nonanal

(2S)-2-ethyl-3-(nitromethyl)nonanal (PubChem CID 134964712) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-ethyl-3-(nitromethyl)nonanal.

Molecular Properties

Compound Name(2S)-2-ethyl-3-(nitromethyl)nonanal
PubChem CID134964712
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-ethyl-3-(nitromethyl)nonanal
SMILESCCCCCCC(C[N+](=O)[O-])[C@@H](C=O)CC
InChIInChI=1S/C12H23NO3/c1-3-5-6-7-8-12(9-13(15)16)11(4-2)10-14/h10-12H,3-9H2,1-2H3/t11-,12?/m1/s1
InChIKeyCTIYGDLUDCUGHE-JHJMLUEUSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.07
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
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
CID 11183236
(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one
CID 11715467
cis-(1S,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105413
trans-(1R,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105414
3-Nitromethyl-cyclododecanon
CID 85892149
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-(nitromethyl)nonanal?
The IUPAC name of (2S)-2-ethyl-3-(nitromethyl)nonanal (CID 134964712) is (2S)-2-ethyl-3-(nitromethyl)nonanal.
What is the SMILES notation for (2S)-2-ethyl-3-(nitromethyl)nonanal?
The canonical SMILES for (2S)-2-ethyl-3-(nitromethyl)nonanal is CCCCCCC(C[N+](=O)[O-])[C@@H](C=O)CC.
What is the InChIKey of (2S)-2-ethyl-3-(nitromethyl)nonanal?
The InChIKey is CTIYGDLUDCUGHE-JHJMLUEUSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-6-7-8-12(9-13(15)16)11(4-2)10-14/h10-12H,3-9H2,1-2H3/t11-,12?/m1/s1.
What are the key properties of (2S)-2-ethyl-3-(nitromethyl)nonanal?
(2S)-2-ethyl-3-(nitromethyl)nonanal has a molecular weight of 229.32 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-(nitromethyl)nonanal is sourced from PubChem (CID 134964712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).