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

C14H24O2 — CID 139309659

IUPAC3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal
SMILESC=C1C(C)C[C@H](CCC=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C14H24O2/c1-10-9-12(7-6-8-15)16-13(11(10)2)14(3,4)5/h8,10,12-13H,2,6-7,9H2,1,3-5H3/t10?,12-,13-/m0/s1
InChIKeyBHQPKASQGUSWNV-OLPBLLBXSA-N
MW224.34 g/mol
LogP3.36
Rot. Bonds3

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

3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal (PubChem CID 139309659) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal
PubChem CID139309659
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal
SMILESC=C1C(C)C[C@H](CCC=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C14H24O2/c1-10-9-12(7-6-8-15)16-13(11(10)2)14(3,4)5/h8,10,12-13H,2,6-7,9H2,1,3-5H3/t10?,12-,13-/m0/s1
InChIKeyBHQPKASQGUSWNV-OLPBLLBXSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal?
The IUPAC name of 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal (CID 139309659) is 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal is C=C1C(C)C[C@H](CCC=O)O[C@@H]1C(C)(C)C.
What is the InChIKey of 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal?
The InChIKey is BHQPKASQGUSWNV-OLPBLLBXSA-N. The full InChI is InChI=1S/C14H24O2/c1-10-9-12(7-6-8-15)16-13(11(10)2)14(3,4)5/h8,10,12-13H,2,6-7,9H2,1,3-5H3/t10?,12-,13-/m0/s1.
What are the key properties of 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal?
3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal has a molecular weight of 224.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-6-tert-butyl-4-methyl-5-methylideneoxan-2-yl]propanal is sourced from PubChem (CID 139309659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).