7-methyl-2,3,4,5-tetrahydrooxepine

C7H12O — CID 142050874

IUPAC7-methyl-2,3,4,5-tetrahydrooxepine
SMILESCC1=CCCCCO1
InChIInChI=1S/C7H12O/c1-7-5-3-2-4-6-8-7/h5H,2-4,6H2,1H3
InChIKeyJADQOBIAPXHYCH-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.09
Rot. Bonds

About 7-methyl-2,3,4,5-tetrahydrooxepine

7-methyl-2,3,4,5-tetrahydrooxepine (PubChem CID 142050874) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 7-methyl-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name7-methyl-2,3,4,5-tetrahydrooxepine
PubChem CID142050874
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name7-methyl-2,3,4,5-tetrahydrooxepine
SMILESCC1=CCCCCO1
InChIInChI=1S/C7H12O/c1-7-5-3-2-4-6-8-7/h5H,2-4,6H2,1H3
InChIKeyJADQOBIAPXHYCH-UHFFFAOYSA-N
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(9Z)-10-ethenyl-3,4,5,6,7,8-hexahydro-2H-oxecine
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CID 102085318
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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5-tetrahydrooxepine?
The IUPAC name of 7-methyl-2,3,4,5-tetrahydrooxepine (CID 142050874) is 7-methyl-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 7-methyl-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 7-methyl-2,3,4,5-tetrahydrooxepine is CC1=CCCCCO1.
What is the InChIKey of 7-methyl-2,3,4,5-tetrahydrooxepine?
The InChIKey is JADQOBIAPXHYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-7-5-3-2-4-6-8-7/h5H,2-4,6H2,1H3.
What are the key properties of 7-methyl-2,3,4,5-tetrahydrooxepine?
7-methyl-2,3,4,5-tetrahydrooxepine has a molecular weight of 112.17 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 142050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).