2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal

C29H54O3 — CID 54417082

IUPAC2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal
SMILESCCCCCCCCC=CCCCCCCCC(O[C@@H]1CCCCO1)C(C=O)C(C)(C)C
InChIInChI=1S/C29H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(26(25-30)29(2,3)4)32-28-23-20-21-24-31-28/h12-13,25-28H,5-11,14-24H2,1-4H3/t26?,27?,28-/m1/s1
InChIKeyVYFBWIYWZJXHJN-KGRUDDIFSA-N
MW450.75 g/mol
LogP8.80
Rot. Bonds19

About 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal

2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal (PubChem CID 54417082) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal.

Molecular Properties

Compound Name2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal
PubChem CID54417082
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Name2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal
SMILESCCCCCCCCC=CCCCCCCCC(O[C@@H]1CCCCO1)C(C=O)C(C)(C)C
InChIInChI=1S/C29H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(26(25-30)29(2,3)4)32-28-23-20-21-24-31-28/h12-13,25-28H,5-11,14-24H2,1-4H3/t26?,27?,28-/m1/s1
InChIKeyVYFBWIYWZJXHJN-KGRUDDIFSA-N
XLogP8.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.80
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal?
The IUPAC name of 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal (CID 54417082) is 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal.
What is the SMILES notation for 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal?
The canonical SMILES for 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal is CCCCCCCCC=CCCCCCCCC(O[C@@H]1CCCCO1)C(C=O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal?
The InChIKey is VYFBWIYWZJXHJN-KGRUDDIFSA-N. The full InChI is InChI=1S/C29H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(26(25-30)29(2,3)4)32-28-23-20-21-24-31-28/h12-13,25-28H,5-11,14-24H2,1-4H3/t26?,27?,28-/m1/s1.
What are the key properties of 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal?
2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal has a molecular weight of 450.75 g/mol, XLogP of 8.80, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal is sourced from PubChem (CID 54417082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).