6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one

C10H14O2 — CID 11355687

IUPAC6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
SMILESCC1CC(=O)C2=C1CCCCO2
InChIInChI=1S/C10H14O2/c1-7-6-9(11)10-8(7)4-2-3-5-12-10/h7H,2-6H2,1H3
InChIKeyLGQDGHQRXJQFLE-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

About 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one

6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one (PubChem CID 11355687) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one.

Molecular Properties

Compound Name6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
PubChem CID11355687
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
SMILESCC1CC(=O)C2=C1CCCCO2
InChIInChI=1S/C10H14O2/c1-7-6-9(11)10-8(7)4-2-3-5-12-10/h7H,2-6H2,1H3
InChIKeyLGQDGHQRXJQFLE-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11412478
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11788795
(6R)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098316
(6R)-6-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098774
5-(Propan-2-yl)-3,4,5,6-tetrahydrocyclopenta[b]pyran-7(2H)-one
CID 71377793
6-(Propan-2-yl)-3,4,5,6-tetrahydrocyclopenta[b]pyran-7(2H)-one
CID 71377794
6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 85921669

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
The IUPAC name of 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one (CID 11355687) is 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one.
What is the SMILES notation for 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
The canonical SMILES for 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one is CC1CC(=O)C2=C1CCCCO2.
What is the InChIKey of 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
The InChIKey is LGQDGHQRXJQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-6-9(11)10-8(7)4-2-3-5-12-10/h7H,2-6H2,1H3.
What are the key properties of 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one is sourced from PubChem (CID 11355687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).