1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one

C16H22O2 — CID 82244286

IUPAC1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
SMILESCc1cc(C(=O)C(C)C)c(C)c2c1OCCCC2
InChIInChI=1S/C16H22O2/c1-10(2)15(17)14-9-11(3)16-13(12(14)4)7-5-6-8-18-16/h9-10H,5-8H2,1-4H3
InChIKeyLPJVLCBBORMLHW-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.86
Rot. Bonds2

About 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one

1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one (PubChem CID 82244286) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
PubChem CID82244286
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
SMILESCc1cc(C(=O)C(C)C)c(C)c2c1OCCCC2
InChIInChI=1S/C16H22O2/c1-10(2)15(17)14-9-11(3)16-13(12(14)4)7-5-6-8-18-16/h9-10H,5-8H2,1-4H3
InChIKeyLPJVLCBBORMLHW-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one (CID 82244286) is 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one is Cc1cc(C(=O)C(C)C)c(C)c2c1OCCCC2.
What is the InChIKey of 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
The InChIKey is LPJVLCBBORMLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)15(17)14-9-11(3)16-13(12(14)4)7-5-6-8-18-16/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one?
1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 82244286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).