2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde

C16H18O4 — CID 118066431

IUPAC2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde
SMILESO=CCOc1ccc([C@H]2C=C[C@@H](OCC=O)CC2)cc1
InChIInChI=1S/C16H18O4/c17-9-11-19-15-5-1-13(2-6-15)14-3-7-16(8-4-14)20-12-10-18/h1-3,5-7,9-10,14,16H,4,8,11-12H2/t14-,16+/m0/s1
InChIKeyZSSVMNMBMROIDF-GOEBONIOSA-N
MW274.32 g/mol
LogP2.28
Rot. Bonds7

About 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde

2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde (PubChem CID 118066431) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde
PubChem CID118066431
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde
SMILESO=CCOc1ccc([C@H]2C=C[C@@H](OCC=O)CC2)cc1
InChIInChI=1S/C16H18O4/c17-9-11-19-15-5-1-13(2-6-15)14-3-7-16(8-4-14)20-12-10-18/h1-3,5-7,9-10,14,16H,4,8,11-12H2/t14-,16+/m0/s1
InChIKeyZSSVMNMBMROIDF-GOEBONIOSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde?
The IUPAC name of 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde (CID 118066431) is 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde is O=CCOc1ccc([C@H]2C=C[C@@H](OCC=O)CC2)cc1.
What is the InChIKey of 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde?
The InChIKey is ZSSVMNMBMROIDF-GOEBONIOSA-N. The full InChI is InChI=1S/C16H18O4/c17-9-11-19-15-5-1-13(2-6-15)14-3-7-16(8-4-14)20-12-10-18/h1-3,5-7,9-10,14,16H,4,8,11-12H2/t14-,16+/m0/s1.
What are the key properties of 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde?
2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde has a molecular weight of 274.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-4-[4-(2-oxoethoxy)phenyl]cyclohex-2-en-1-yl]oxyacetaldehyde is sourced from PubChem (CID 118066431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).