4-methyloxane-4-carbaldehyde

C7H12O2 — CID 20592388

IUPAC4-methyloxane-4-carbaldehyde
SMILESCC1(C=O)CCOCC1
InChIInChI=1S/C7H12O2/c1-7(6-8)2-4-9-5-3-7/h6H,2-5H2,1H3
InChIKeyXZWKQAMCAQYQGL-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.00
Rot. Bonds1

About 4-methyloxane-4-carbaldehyde

4-methyloxane-4-carbaldehyde (PubChem CID 20592388) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-methyloxane-4-carbaldehyde.

Molecular Properties

Compound Name4-methyloxane-4-carbaldehyde
PubChem CID20592388
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-methyloxane-4-carbaldehyde
SMILESCC1(C=O)CCOCC1
InChIInChI=1S/C7H12O2/c1-7(6-8)2-4-9-5-3-7/h6H,2-5H2,1H3
InChIKeyXZWKQAMCAQYQGL-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyloxane-4-carbaldehyde?
The IUPAC name of 4-methyloxane-4-carbaldehyde (CID 20592388) is 4-methyloxane-4-carbaldehyde.
What is the SMILES notation for 4-methyloxane-4-carbaldehyde?
The canonical SMILES for 4-methyloxane-4-carbaldehyde is CC1(C=O)CCOCC1.
What is the InChIKey of 4-methyloxane-4-carbaldehyde?
The InChIKey is XZWKQAMCAQYQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(6-8)2-4-9-5-3-7/h6H,2-5H2,1H3.
What are the key properties of 4-methyloxane-4-carbaldehyde?
4-methyloxane-4-carbaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxane-4-carbaldehyde is sourced from PubChem (CID 20592388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).