(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal

C13H25NO5 — CID 71421872

IUPAC(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal
SMILESCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])C(OC)OC
InChIInChI=1S/C13H25NO5/c1-4-5-6-7-8-11(10-15)12(9-14(16)17)13(18-2)19-3/h10-13H,4-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyCXQLWHWYBVQWRB-RYUDHWBXSA-N
MW275.34 g/mol
LogP2.28
Rot. Bonds12

About (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal

(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal (PubChem CID 71421872) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal.

Molecular Properties

Compound Name(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal
PubChem CID71421872
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal
SMILESCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])C(OC)OC
InChIInChI=1S/C13H25NO5/c1-4-5-6-7-8-11(10-15)12(9-14(16)17)13(18-2)19-3/h10-13H,4-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyCXQLWHWYBVQWRB-RYUDHWBXSA-N
XLogP2.28
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,3R)-4,4-dimethoxy-2-methyl-3-(nitromethyl)butanal
CID 71406934
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal
CID 124677183
methyl 2-(nitromethyl)nonanoate
CID 12032445
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905
1-nitrotetradecan-2-ol
CID 21398670
methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
CID 101458731
1-nitrododecan-2-yloxy nitrate
CID 71353906
2-(dihydroxymethyl)heptanal
CID 174908382
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
7-nitrohexadecane
CID 87201115

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal?
The IUPAC name of (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal (CID 71421872) is (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal.
What is the SMILES notation for (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal?
The canonical SMILES for (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal is CCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])C(OC)OC.
What is the InChIKey of (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal?
The InChIKey is CXQLWHWYBVQWRB-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H25NO5/c1-4-5-6-7-8-11(10-15)12(9-14(16)17)13(18-2)19-3/h10-13H,4-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal?
(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal has a molecular weight of 275.34 g/mol, XLogP of 2.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal is sourced from PubChem (CID 71421872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).