2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one

C13H20O2 — CID 70062259

IUPAC2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one
SMILESCC1(C)CC(=O)C2=C(CCCCCC2)O1
InChIInChI=1S/C13H20O2/c1-13(2)9-11(14)10-7-5-3-4-6-8-12(10)15-13/h3-9H2,1-2H3
InChIKeyNACYLRRLHDFMRT-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.36
Rot. Bonds

About 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one

2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one (PubChem CID 70062259) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one
PubChem CID70062259
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one
SMILESCC1(C)CC(=O)C2=C(CCCCCC2)O1
InChIInChI=1S/C13H20O2/c1-13(2)9-11(14)10-7-5-3-4-6-8-12(10)15-13/h3-9H2,1-2H3
InChIKeyNACYLRRLHDFMRT-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one?
The IUPAC name of 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one (CID 70062259) is 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one.
What is the SMILES notation for 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one?
The canonical SMILES for 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one is CC1(C)CC(=O)C2=C(CCCCCC2)O1.
What is the InChIKey of 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one?
The InChIKey is NACYLRRLHDFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2)9-11(14)10-7-5-3-4-6-8-12(10)15-13/h3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one?
2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[b]pyran-4-one is sourced from PubChem (CID 70062259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).