6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one

C11H16O2 — CID 102393877

IUPAC6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one
SMILESCC1CCCC2=C1CCCC(=O)O2
InChIInChI=1S/C11H16O2/c1-8-4-2-6-10-9(8)5-3-7-11(12)13-10/h8H,2-7H2,1H3
InChIKeyWWEMIWPAQRSGIA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.79
Rot. Bonds

About 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one

6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one (PubChem CID 102393877) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one
PubChem CID102393877
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one
SMILESCC1CCCC2=C1CCCC(=O)O2
InChIInChI=1S/C11H16O2/c1-8-4-2-6-10-9(8)5-3-7-11(12)13-10/h8H,2-7H2,1H3
InChIKeyWWEMIWPAQRSGIA-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one?
The IUPAC name of 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one (CID 102393877) is 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one.
What is the SMILES notation for 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one?
The canonical SMILES for 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one is CC1CCCC2=C1CCCC(=O)O2.
What is the InChIKey of 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one?
The InChIKey is WWEMIWPAQRSGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-4-2-6-10-9(8)5-3-7-11(12)13-10/h8H,2-7H2,1H3.
What are the key properties of 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one?
6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one is sourced from PubChem (CID 102393877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).