3-methyl-4,5-dihydrooxepine

C7H10O — CID 146673741

IUPAC3-methyl-4,5-dihydrooxepine
SMILESCC1=COC=CCC1
InChIInChI=1S/C7H10O/c1-7-4-2-3-5-8-6-7/h3,5-6H,2,4H2,1H3
InChIKeyCKFSJGCMGMDENJ-UHFFFAOYSA-N
MW110.16 g/mol
LogP2.21
Rot. Bonds

About 3-methyl-4,5-dihydrooxepine

3-methyl-4,5-dihydrooxepine (PubChem CID 146673741) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 3-methyl-4,5-dihydrooxepine.

Molecular Properties

Compound Name3-methyl-4,5-dihydrooxepine
PubChem CID146673741
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name3-methyl-4,5-dihydrooxepine
SMILESCC1=COC=CCC1
InChIInChI=1S/C7H10O/c1-7-4-2-3-5-8-6-7/h3,5-6H,2,4H2,1H3
InChIKeyCKFSJGCMGMDENJ-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-dihydrooxepine?
The IUPAC name of 3-methyl-4,5-dihydrooxepine (CID 146673741) is 3-methyl-4,5-dihydrooxepine.
What is the SMILES notation for 3-methyl-4,5-dihydrooxepine?
The canonical SMILES for 3-methyl-4,5-dihydrooxepine is CC1=COC=CCC1.
What is the InChIKey of 3-methyl-4,5-dihydrooxepine?
The InChIKey is CKFSJGCMGMDENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-7-4-2-3-5-8-6-7/h3,5-6H,2,4H2,1H3.
What are the key properties of 3-methyl-4,5-dihydrooxepine?
3-methyl-4,5-dihydrooxepine has a molecular weight of 110.16 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydrooxepine is sourced from PubChem (CID 146673741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).