4-methyl-6-(oxan-2-yloxy)hex-4-enal

C12H20O3 — CID 559017

IUPAC4-methyl-6-(oxan-2-yloxy)hex-4-enal
SMILESCC(=CCOC1CCCCO1)CCC=O
InChIInChI=1S/C12H20O3/c1-11(5-4-8-13)7-10-15-12-6-2-3-9-14-12/h7-8,12H,2-6,9-10H2,1H3
InChIKeyHYTPKOQITCEXLW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds6

About 4-methyl-6-(oxan-2-yloxy)hex-4-enal

4-methyl-6-(oxan-2-yloxy)hex-4-enal (PubChem CID 559017) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-methyl-6-(oxan-2-yloxy)hex-4-enal.

Molecular Properties

Compound Name4-methyl-6-(oxan-2-yloxy)hex-4-enal
PubChem CID559017
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-methyl-6-(oxan-2-yloxy)hex-4-enal
SMILESCC(=CCOC1CCCCO1)CCC=O
InChIInChI=1S/C12H20O3/c1-11(5-4-8-13)7-10-15-12-6-2-3-9-14-12/h7-8,12H,2-6,9-10H2,1H3
InChIKeyHYTPKOQITCEXLW-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(oxan-2-yloxy)hex-4-enal?
The IUPAC name of 4-methyl-6-(oxan-2-yloxy)hex-4-enal (CID 559017) is 4-methyl-6-(oxan-2-yloxy)hex-4-enal.
What is the SMILES notation for 4-methyl-6-(oxan-2-yloxy)hex-4-enal?
The canonical SMILES for 4-methyl-6-(oxan-2-yloxy)hex-4-enal is CC(=CCOC1CCCCO1)CCC=O.
What is the InChIKey of 4-methyl-6-(oxan-2-yloxy)hex-4-enal?
The InChIKey is HYTPKOQITCEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(5-4-8-13)7-10-15-12-6-2-3-9-14-12/h7-8,12H,2-6,9-10H2,1H3.
What are the key properties of 4-methyl-6-(oxan-2-yloxy)hex-4-enal?
4-methyl-6-(oxan-2-yloxy)hex-4-enal has a molecular weight of 212.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(oxan-2-yloxy)hex-4-enal is sourced from PubChem (CID 559017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).