4-cyclohexyloxy-2-nitrobutanal

C10H17NO4 — CID 91325392

IUPAC4-cyclohexyloxy-2-nitrobutanal
SMILESO=CC(CCOC1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c12-8-9(11(13)14)6-7-15-10-4-2-1-3-5-10/h8-10H,1-7H2
InChIKeyGLYSEQDKPOVXGG-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.57
Rot. Bonds6

About 4-cyclohexyloxy-2-nitrobutanal

4-cyclohexyloxy-2-nitrobutanal (PubChem CID 91325392) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-cyclohexyloxy-2-nitrobutanal.

Molecular Properties

Compound Name4-cyclohexyloxy-2-nitrobutanal
PubChem CID91325392
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-cyclohexyloxy-2-nitrobutanal
SMILESO=CC(CCOC1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c12-8-9(11(13)14)6-7-15-10-4-2-1-3-5-10/h8-10H,1-7H2
InChIKeyGLYSEQDKPOVXGG-UHFFFAOYSA-N
XLogP1.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-2-nitrobutanal?
The IUPAC name of 4-cyclohexyloxy-2-nitrobutanal (CID 91325392) is 4-cyclohexyloxy-2-nitrobutanal.
What is the SMILES notation for 4-cyclohexyloxy-2-nitrobutanal?
The canonical SMILES for 4-cyclohexyloxy-2-nitrobutanal is O=CC(CCOC1CCCCC1)[N+](=O)[O-].
What is the InChIKey of 4-cyclohexyloxy-2-nitrobutanal?
The InChIKey is GLYSEQDKPOVXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c12-8-9(11(13)14)6-7-15-10-4-2-1-3-5-10/h8-10H,1-7H2.
What are the key properties of 4-cyclohexyloxy-2-nitrobutanal?
4-cyclohexyloxy-2-nitrobutanal has a molecular weight of 215.25 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-2-nitrobutanal is sourced from PubChem (CID 91325392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).