2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal

C15H24O3 — CID 559161

IUPAC2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
SMILESCC(C=O)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3
InChIKeyWYXVNCHVXOXVRH-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds7

About 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal

2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal (PubChem CID 559161) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal.

Molecular Properties

Compound Name2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
PubChem CID559161
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
SMILESCC(C=O)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3
InChIKeyWYXVNCHVXOXVRH-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
The IUPAC name of 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal (CID 559161) is 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal.
What is the SMILES notation for 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
The canonical SMILES for 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal is CC(C=O)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
The InChIKey is WYXVNCHVXOXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3.
What are the key properties of 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal has a molecular weight of 252.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal is sourced from PubChem (CID 559161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).