3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one

C15H22O — CID 75582266

IUPAC3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one
SMILESCC(C)=C1CC2=C(C)CCC2C(C)CC1=O
InChIInChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3
InChIKeyKOBSLTSXWKEUCB-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.05
Rot. Bonds

About 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one

3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one (PubChem CID 75582266) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one.

Molecular Properties

Compound Name3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one
PubChem CID75582266
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one
SMILESCC(C)=C1CC2=C(C)CCC2C(C)CC1=O
InChIInChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3
InChIKeyKOBSLTSXWKEUCB-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one?
The IUPAC name of 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one (CID 75582266) is 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one.
What is the SMILES notation for 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one?
The canonical SMILES for 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one is CC(C)=C1CC2=C(C)CCC2C(C)CC1=O.
What is the InChIKey of 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one?
The InChIKey is KOBSLTSXWKEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3.
What are the key properties of 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one?
3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one has a molecular weight of 218.34 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one is sourced from PubChem (CID 75582266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).