2-methyloxepine

C7H8O — CID 519274

IUPAC2-methyloxepine
SMILESCC1=CC=CC=CO1
InChIInChI=1S/C7H8O/c1-7-5-3-2-4-6-8-7/h2-6H,1H3
InChIKeyDMRHPVNNCCKLPE-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.99
Rot. Bonds

About 2-methyloxepine

2-methyloxepine (PubChem CID 519274) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-methyloxepine.

Molecular Properties

Compound Name2-methyloxepine
PubChem CID519274
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name2-methyloxepine
SMILESCC1=CC=CC=CO1
InChIInChI=1S/C7H8O/c1-7-5-3-2-4-6-8-7/h2-6H,1H3
InChIKeyDMRHPVNNCCKLPE-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methoxy-1,3-butadiene
CID 5462719
Oxepin
CID 6451477
2,7-Dimethyloxepine
CID 578868
1-Methoxybuta-1,3-diene
CID 18213
cis-1,3-Butadien-1-yl ethyl ether
CID 5462979
trans-1-Ethoxy-buta-1,3-diene
CID 5462978
1-Methoxy-1,3-pentadiene
CID 6440221
1-Ethoxy-buta-1,3-diene
CID 140582
Ether,3-butadienyl methyl
CID 5354405
Oxacyclotrideca-2,4,6,8,10,12-hexaene
CID 12242900
Oxepin hydrochloride
CID 21810599
Pentadienyl ether
CID 57312775

Frequently Asked Questions

What is the IUPAC name of 2-methyloxepine?
The IUPAC name of 2-methyloxepine (CID 519274) is 2-methyloxepine.
What is the SMILES notation for 2-methyloxepine?
The canonical SMILES for 2-methyloxepine is CC1=CC=CC=CO1.
What is the InChIKey of 2-methyloxepine?
The InChIKey is DMRHPVNNCCKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-7-5-3-2-4-6-8-7/h2-6H,1H3.
What are the key properties of 2-methyloxepine?
2-methyloxepine has a molecular weight of 108.14 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxepine is sourced from PubChem (CID 519274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).