3-methyl-2,5-dihydrooxepine-6-carbaldehyde

C8H10O2 — CID 10103233

IUPAC3-methyl-2,5-dihydrooxepine-6-carbaldehyde
SMILESCC1=CCC(C=O)=COC1
InChIInChI=1S/C8H10O2/c1-7-2-3-8(4-9)6-10-5-7/h2,4,6H,3,5H2,1H3
InChIKeyZCDNPRDZISDVKB-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.44
Rot. Bonds1

About 3-methyl-2,5-dihydrooxepine-6-carbaldehyde

3-methyl-2,5-dihydrooxepine-6-carbaldehyde (PubChem CID 10103233) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-methyl-2,5-dihydrooxepine-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2,5-dihydrooxepine-6-carbaldehyde
PubChem CID10103233
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3-methyl-2,5-dihydrooxepine-6-carbaldehyde
SMILESCC1=CCC(C=O)=COC1
InChIInChI=1S/C8H10O2/c1-7-2-3-8(4-9)6-10-5-7/h2,4,6H,3,5H2,1H3
InChIKeyZCDNPRDZISDVKB-UHFFFAOYSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-2,5-dihydrooxepine-6-carbaldehyde?
The IUPAC name of 3-methyl-2,5-dihydrooxepine-6-carbaldehyde (CID 10103233) is 3-methyl-2,5-dihydrooxepine-6-carbaldehyde.
What is the SMILES notation for 3-methyl-2,5-dihydrooxepine-6-carbaldehyde?
The canonical SMILES for 3-methyl-2,5-dihydrooxepine-6-carbaldehyde is CC1=CCC(C=O)=COC1.
What is the InChIKey of 3-methyl-2,5-dihydrooxepine-6-carbaldehyde?
The InChIKey is ZCDNPRDZISDVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-7-2-3-8(4-9)6-10-5-7/h2,4,6H,3,5H2,1H3.
What are the key properties of 3-methyl-2,5-dihydrooxepine-6-carbaldehyde?
3-methyl-2,5-dihydrooxepine-6-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-dihydrooxepine-6-carbaldehyde is sourced from PubChem (CID 10103233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).