3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one

C16H22O2 — CID 82244284

IUPAC3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
SMILESCc1cc2c(c(C(=O)CC(C)C)c1)OCCCC2
InChIInChI=1S/C16H22O2/c1-11(2)8-15(17)14-10-12(3)9-13-6-4-5-7-18-16(13)14/h9-11H,4-8H2,1-3H3
InChIKeySSUQVMPTXHMHEK-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.94
Rot. Bonds3

About 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one

3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one (PubChem CID 82244284) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
PubChem CID82244284
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
SMILESCc1cc2c(c(C(=O)CC(C)C)c1)OCCCC2
InChIInChI=1S/C16H22O2/c1-11(2)8-15(17)14-10-12(3)9-13-6-4-5-7-18-16(13)14/h9-11H,4-8H2,1-3H3
InChIKeySSUQVMPTXHMHEK-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one (CID 82244284) is 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one is Cc1cc2c(c(C(=O)CC(C)C)c1)OCCCC2.
What is the InChIKey of 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The InChIKey is SSUQVMPTXHMHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)8-15(17)14-10-12(3)9-13-6-4-5-7-18-16(13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one is sourced from PubChem (CID 82244284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).