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

C12H18O2 — CID 11435496

IUPAC4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
SMILESCCC1CCOC2=C(C1)C(C)CC2=O
InChIInChI=1S/C12H18O2/c1-3-9-4-5-14-12-10(7-9)8(2)6-11(12)13/h8-9H,3-7H2,1-2H3
InChIKeyXZJHQAYVHVCIEF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds1

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

4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one (PubChem CID 11435496) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one.

Molecular Properties

Compound Name4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
PubChem CID11435496
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
SMILESCCC1CCOC2=C(C1)C(C)CC2=O
InChIInChI=1S/C12H18O2/c1-3-9-4-5-14-12-10(7-9)8(2)6-11(12)13/h8-9H,3-7H2,1-2H3
InChIKeyXZJHQAYVHVCIEF-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
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 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
The IUPAC name of 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one (CID 11435496) is 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one.
What is the SMILES notation for 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
The canonical SMILES for 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one is CCC1CCOC2=C(C1)C(C)CC2=O.
What is the InChIKey of 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
The InChIKey is XZJHQAYVHVCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-9-4-5-14-12-10(7-9)8(2)6-11(12)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one?
4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one is sourced from PubChem (CID 11435496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).