4,5-dihydrooxepine

C6H8O — CID 637996

IUPAC4,5-dihydrooxepine
SMILESC1=COC=CCC1
InChIInChI=1S/C6H8O/c1-2-4-6-7-5-3-1/h3-6H,1-2H2
InChIKeyMFGFKKVWWFCBST-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.82
Rot. Bonds

About 4,5-dihydrooxepine

4,5-dihydrooxepine (PubChem CID 637996) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 4,5-dihydrooxepine.

Molecular Properties

Compound Name4,5-dihydrooxepine
PubChem CID637996
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name4,5-dihydrooxepine
SMILESC1=COC=CCC1
InChIInChI=1S/C6H8O/c1-2-4-6-7-5-3-1/h3-6H,1-2H2
InChIKeyMFGFKKVWWFCBST-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dihydro-2H-pyran
CID 8080
4H-Pyran
CID 136135
cis-1-Butenyl ethyl ether
CID 5364930
(E)-1-Methoxy-1-butene
CID 5366228
1-Ethoxybut-1-ene
CID 138375
1-Butene, 1-methoxy-
CID 94402
cis-1-Methoxy-1-butene
CID 5366227
(1Z)-1-ethoxybut-1-ene
CID 5364929
2,3,4,5-Tetrahydrooxepine
CID 11309477
3-Methyl-4,5-dihydro-oxepine
CID 146673741
(z)-1-Ethoxy-1,5-hexadiene
CID 11126266
(E)-1-methoxyhex-1-ene
CID 6452931

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrooxepine?
The IUPAC name of 4,5-dihydrooxepine (CID 637996) is 4,5-dihydrooxepine.
What is the SMILES notation for 4,5-dihydrooxepine?
The canonical SMILES for 4,5-dihydrooxepine is C1=COC=CCC1.
What is the InChIKey of 4,5-dihydrooxepine?
The InChIKey is MFGFKKVWWFCBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-2-4-6-7-5-3-1/h3-6H,1-2H2.
What are the key properties of 4,5-dihydrooxepine?
4,5-dihydrooxepine has a molecular weight of 96.13 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrooxepine is sourced from PubChem (CID 637996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).