2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C19H24O — CID 70206726

IUPAC2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCc1ccc(C=C2C(=O)C(C)C3CC2C3(C)C)c(C)c1
InChIInChI=1S/C19H24O/c1-11-6-7-14(12(2)8-11)9-15-17-10-16(19(17,4)5)13(3)18(15)20/h6-9,13,16-17H,10H2,1-5H3
InChIKeyVGSASACFDXZDJP-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.57
Rot. Bonds1

About 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 70206726) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID70206726
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCc1ccc(C=C2C(=O)C(C)C3CC2C3(C)C)c(C)c1
InChIInChI=1S/C19H24O/c1-11-6-7-14(12(2)8-11)9-15-17-10-16(19(17,4)5)13(3)18(15)20/h6-9,13,16-17H,10H2,1-5H3
InChIKeyVGSASACFDXZDJP-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one (CID 70206726) is 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one is Cc1ccc(C=C2C(=O)C(C)C3CC2C3(C)C)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is VGSASACFDXZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O/c1-11-6-7-14(12(2)8-11)9-15-17-10-16(19(17,4)5)13(3)18(15)20/h6-9,13,16-17H,10H2,1-5H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 268.40 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 70206726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).