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

C15H24O3 — CID 5367953

IUPAC(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
SMILESC/C(C=O)=C\CC/C(C)=C/COC1CCCCO1
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/b13-9+,14-7+
InChIKeyWYXVNCHVXOXVRH-BTLVJFLNSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds7

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

(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal (PubChem CID 5367953) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
PubChem CID5367953
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
SMILESC/C(C=O)=C\CC/C(C)=C/COC1CCCCO1
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/b13-9+,14-7+
InChIKeyWYXVNCHVXOXVRH-BTLVJFLNSA-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 (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
The IUPAC name of (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal (CID 5367953) is (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal.
What is the SMILES notation for (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
The canonical SMILES for (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal is C/C(C=O)=C\CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
The InChIKey is WYXVNCHVXOXVRH-BTLVJFLNSA-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/b13-9+,14-7+.
What are the key properties of (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal?
(2E,6E)-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 (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal is sourced from PubChem (CID 5367953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).