3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine

C17H22O — CID 166662816

IUPAC3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine
SMILESCC1=COC(c2ccc(C(C)C)cc2)=C(C)CC1
InChIInChI=1S/C17H22O/c1-12(2)15-7-9-16(10-8-15)17-14(4)6-5-13(3)11-18-17/h7-12H,5-6H2,1-4H3
InChIKeyORKJTGANNFMNHI-UHFFFAOYSA-N
MW242.36 g/mol
LogP5.26
Rot. Bonds2

About 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine

3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine (PubChem CID 166662816) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine.

Molecular Properties

Compound Name3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine
PubChem CID166662816
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine
SMILESCC1=COC(c2ccc(C(C)C)cc2)=C(C)CC1
InChIInChI=1S/C17H22O/c1-12(2)15-7-9-16(10-8-15)17-14(4)6-5-13(3)11-18-17/h7-12H,5-6H2,1-4H3
InChIKeyORKJTGANNFMNHI-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine?
The IUPAC name of 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine (CID 166662816) is 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine.
What is the SMILES notation for 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine?
The canonical SMILES for 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine is CC1=COC(c2ccc(C(C)C)cc2)=C(C)CC1.
What is the InChIKey of 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine?
The InChIKey is ORKJTGANNFMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-12(2)15-7-9-16(10-8-15)17-14(4)6-5-13(3)11-18-17/h7-12H,5-6H2,1-4H3.
What are the key properties of 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine?
3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine has a molecular weight of 242.36 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine is sourced from PubChem (CID 166662816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).