(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal

C8H15NO5 — CID 71406934

IUPAC(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal
SMILESCOC(OC)[C@@H](C[N+](=O)[O-])[C@@H](C)C=O
InChIInChI=1S/C8H15NO5/c1-6(5-10)7(4-9(11)12)8(13-2)14-3/h5-8H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyODTYCYJCXRQAKT-BQBZGAKWSA-N
MW205.21 g/mol
LogP0.33
Rot. Bonds7

About (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal

(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal (PubChem CID 71406934) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal.

Molecular Properties

Compound Name(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal
PubChem CID71406934
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal
SMILESCOC(OC)[C@@H](C[N+](=O)[O-])[C@@H](C)C=O
InChIInChI=1S/C8H15NO5/c1-6(5-10)7(4-9(11)12)8(13-2)14-3/h5-8H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyODTYCYJCXRQAKT-BQBZGAKWSA-N
XLogP0.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal
CID 71421872
(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal
CID 124677183
ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate
CID 25147127
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
N-[(2S,3R)-3-methyl-1-nitro-4-oxobutan-2-yl]acetamide
CID 90327000
CID 163419344
CID 163419344
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
CID 134950576
dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane
CID 86583215
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
(2S,3S)-2-methoxy-3-nitrobutane
CID 102061131
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
2-[(2S)-3-methyl-1-nitrobutan-2-yl]propanedinitrile
CID 125477296

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal?
The IUPAC name of (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal (CID 71406934) is (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal.
What is the SMILES notation for (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal?
The canonical SMILES for (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal is COC(OC)[C@@H](C[N+](=O)[O-])[C@@H](C)C=O.
What is the InChIKey of (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal?
The InChIKey is ODTYCYJCXRQAKT-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO5/c1-6(5-10)7(4-9(11)12)8(13-2)14-3/h5-8H,4H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal?
(2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal has a molecular weight of 205.21 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal is sourced from PubChem (CID 71406934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).