3,5-dimethyl-6-(oxan-2-yloxy)hexanal

C13H24O3 — CID 72789867

IUPAC3,5-dimethyl-6-(oxan-2-yloxy)hexanal
SMILESCC(CC=O)CC(C)COC1CCCCO1
InChIInChI=1S/C13H24O3/c1-11(6-7-14)9-12(2)10-16-13-5-3-4-8-15-13/h7,11-13H,3-6,8-10H2,1-2H3
InChIKeyYIBJKUBDEZCCAQ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds7

About 3,5-dimethyl-6-(oxan-2-yloxy)hexanal

3,5-dimethyl-6-(oxan-2-yloxy)hexanal (PubChem CID 72789867) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3,5-dimethyl-6-(oxan-2-yloxy)hexanal.

Molecular Properties

Compound Name3,5-dimethyl-6-(oxan-2-yloxy)hexanal
PubChem CID72789867
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3,5-dimethyl-6-(oxan-2-yloxy)hexanal
SMILESCC(CC=O)CC(C)COC1CCCCO1
InChIInChI=1S/C13H24O3/c1-11(6-7-14)9-12(2)10-16-13-5-3-4-8-15-13/h7,11-13H,3-6,8-10H2,1-2H3
InChIKeyYIBJKUBDEZCCAQ-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-(oxan-2-yloxy)hexanal?
The IUPAC name of 3,5-dimethyl-6-(oxan-2-yloxy)hexanal (CID 72789867) is 3,5-dimethyl-6-(oxan-2-yloxy)hexanal.
What is the SMILES notation for 3,5-dimethyl-6-(oxan-2-yloxy)hexanal?
The canonical SMILES for 3,5-dimethyl-6-(oxan-2-yloxy)hexanal is CC(CC=O)CC(C)COC1CCCCO1.
What is the InChIKey of 3,5-dimethyl-6-(oxan-2-yloxy)hexanal?
The InChIKey is YIBJKUBDEZCCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(6-7-14)9-12(2)10-16-13-5-3-4-8-15-13/h7,11-13H,3-6,8-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-6-(oxan-2-yloxy)hexanal?
3,5-dimethyl-6-(oxan-2-yloxy)hexanal has a molecular weight of 228.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-(oxan-2-yloxy)hexanal is sourced from PubChem (CID 72789867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).