3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal

C14H24O2 — CID 139309670

IUPAC3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal
SMILESC=C1C(C)CC(CCC=O)OC1C(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
InChIKeyBHQPKASQGUSWNV-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.36
Rot. Bonds3

About 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal

3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal (PubChem CID 139309670) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal.

Molecular Properties

Compound Name3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal
PubChem CID139309670
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal
SMILESC=C1C(C)CC(CCC=O)OC1C(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
InChIKeyBHQPKASQGUSWNV-UHFFFAOYSA-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-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal?
The IUPAC name of 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal (CID 139309670) is 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal.
What is the SMILES notation for 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal?
The canonical SMILES for 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal is C=C1C(C)CC(CCC=O)OC1C(C)(C)C.
What is the InChIKey of 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal?
The InChIKey is BHQPKASQGUSWNV-UHFFFAOYSA-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.
What are the key properties of 3-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal?
3-(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-(6-tert-butyl-4-methyl-5-methylideneoxan-2-yl)propanal is sourced from PubChem (CID 139309670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).