2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine

C12H18O2 — CID 10845498

IUPAC2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine
SMILESCC1(C2CCC=CCO2)CC=CCO1
InChIInChI=1S/C12H18O2/c1-12(8-4-6-10-14-12)11-7-3-2-5-9-13-11/h2,4-6,11H,3,7-10H2,1H3
InChIKeyGIWHECNBZQSMGH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.46
Rot. Bonds1

About 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine

2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine (PubChem CID 10845498) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine
PubChem CID10845498
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine
SMILESCC1(C2CCC=CCO2)CC=CCO1
InChIInChI=1S/C12H18O2/c1-12(8-4-6-10-14-12)11-7-3-2-5-9-13-11/h2,4-6,11H,3,7-10H2,1H3
InChIKeyGIWHECNBZQSMGH-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine?
The IUPAC name of 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine (CID 10845498) is 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine is CC1(C2CCC=CCO2)CC=CCO1.
What is the InChIKey of 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine?
The InChIKey is GIWHECNBZQSMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(8-4-6-10-14-12)11-7-3-2-5-9-13-11/h2,4-6,11H,3,7-10H2,1H3.
What are the key properties of 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine?
2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine has a molecular weight of 194.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,5-dihydropyran-6-yl)-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 10845498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).