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

C11H16O — CID 130028950

IUPAC8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESCC1CCCC(=O)C2=C1CCC2
InChIInChI=1S/C11H16O/c1-8-4-2-7-11(12)10-6-3-5-9(8)10/h8H,2-7H2,1H3
InChIKeyMZRFADUNAYXZQF-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

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

8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one (PubChem CID 130028950) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
PubChem CID130028950
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESCC1CCCC(=O)C2=C1CCC2
InChIInChI=1S/C11H16O/c1-8-4-2-7-11(12)10-6-3-5-9(8)10/h8H,2-7H2,1H3
InChIKeyMZRFADUNAYXZQF-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The IUPAC name of 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one (CID 130028950) is 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one.
What is the SMILES notation for 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The canonical SMILES for 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one is CC1CCCC(=O)C2=C1CCC2.
What is the InChIKey of 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The InChIKey is MZRFADUNAYXZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-8-4-2-7-11(12)10-6-3-5-9(8)10/h8H,2-7H2,1H3.
What are the key properties of 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one has a molecular weight of 164.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 130028950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).