ethane;6-methyl-2,3,4,7-tetrahydrooxepine

C9H18O — CID 156819532

IUPACethane;6-methyl-2,3,4,7-tetrahydrooxepine
SMILESCC.CC1=CCCCOC1
InChIInChI=1S/C7H12O.C2H6/c1-7-4-2-3-5-8-6-7;1-2/h4H,2-3,5-6H2,1H3;1-2H3
InChIKeyFCOAEOSZRJFJBB-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.77
Rot. Bonds

About ethane;6-methyl-2,3,4,7-tetrahydrooxepine

ethane;6-methyl-2,3,4,7-tetrahydrooxepine (PubChem CID 156819532) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is ethane;6-methyl-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Nameethane;6-methyl-2,3,4,7-tetrahydrooxepine
PubChem CID156819532
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Nameethane;6-methyl-2,3,4,7-tetrahydrooxepine
SMILESCC.CC1=CCCCOC1
InChIInChI=1S/C7H12O.C2H6/c1-7-4-2-3-5-8-6-7;1-2/h4H,2-3,5-6H2,1H3;1-2H3
InChIKeyFCOAEOSZRJFJBB-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-2,3,4,7-tetrahydrooxepine?
The IUPAC name of ethane;6-methyl-2,3,4,7-tetrahydrooxepine (CID 156819532) is ethane;6-methyl-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for ethane;6-methyl-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for ethane;6-methyl-2,3,4,7-tetrahydrooxepine is CC.CC1=CCCCOC1.
What is the InChIKey of ethane;6-methyl-2,3,4,7-tetrahydrooxepine?
The InChIKey is FCOAEOSZRJFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C2H6/c1-7-4-2-3-5-8-6-7;1-2/h4H,2-3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;6-methyl-2,3,4,7-tetrahydrooxepine?
ethane;6-methyl-2,3,4,7-tetrahydrooxepine has a molecular weight of 142.24 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 156819532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).