3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one

C12H18O — CID 72671207

IUPAC3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one
SMILESCC1=CCCC(=O)C2C(C)CCC12
InChIInChI=1S/C12H18O/c1-8-4-3-5-11(13)12-9(2)6-7-10(8)12/h4,9-10,12H,3,5-7H2,1-2H3
InChIKeyGKOYNKXKZGHCCD-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds

About 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one

3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one (PubChem CID 72671207) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one
PubChem CID72671207
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one
SMILESCC1=CCCC(=O)C2C(C)CCC12
InChIInChI=1S/C12H18O/c1-8-4-3-5-11(13)12-9(2)6-7-10(8)12/h4,9-10,12H,3,5-7H2,1-2H3
InChIKeyGKOYNKXKZGHCCD-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one (CID 72671207) is 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one is CC1=CCCC(=O)C2C(C)CCC12.
What is the InChIKey of 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one?
The InChIKey is GKOYNKXKZGHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-4-3-5-11(13)12-9(2)6-7-10(8)12/h4,9-10,12H,3,5-7H2,1-2H3.
What are the key properties of 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one?
3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one has a molecular weight of 178.27 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 72671207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).