3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal

C15H28O2 — CID 155222316

IUPAC3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal
SMILESC[C@@H]1C[C@H](CCC=O)O[C@H](C(C)(C)C)C1(C)C
InChIInChI=1S/C15H28O2/c1-11-10-12(8-7-9-16)17-13(14(2,3)4)15(11,5)6/h9,11-13H,7-8,10H2,1-6H3/t11-,12+,13-/m1/s1
InChIKeyZAGPDCPDYOQCGX-FRRDWIJNSA-N
MW240.39 g/mol
LogP3.83
Rot. Bonds3

About 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal

3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal (PubChem CID 155222316) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal
PubChem CID155222316
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal
SMILESC[C@@H]1C[C@H](CCC=O)O[C@H](C(C)(C)C)C1(C)C
InChIInChI=1S/C15H28O2/c1-11-10-12(8-7-9-16)17-13(14(2,3)4)15(11,5)6/h9,11-13H,7-8,10H2,1-6H3/t11-,12+,13-/m1/s1
InChIKeyZAGPDCPDYOQCGX-FRRDWIJNSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal?
The IUPAC name of 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal (CID 155222316) is 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal is C[C@@H]1C[C@H](CCC=O)O[C@H](C(C)(C)C)C1(C)C.
What is the InChIKey of 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal?
The InChIKey is ZAGPDCPDYOQCGX-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H28O2/c1-11-10-12(8-7-9-16)17-13(14(2,3)4)15(11,5)6/h9,11-13H,7-8,10H2,1-6H3/t11-,12+,13-/m1/s1.
What are the key properties of 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal?
3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal has a molecular weight of 240.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,6R)-6-tert-butyl-4,5,5-trimethyloxan-2-yl]propanal is sourced from PubChem (CID 155222316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).