3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C19H24O3 — CID 54451397

IUPAC3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccc(OCCO)cc3)C1=O)C2(C)C
InChIInChI=1S/C19H24O3/c1-18(2)16-8-9-19(18,3)17(21)15(16)12-13-4-6-14(7-5-13)22-11-10-20/h4-7,12,16,20H,8-11H2,1-3H3
InChIKeyWVFSNPNSQMDWFX-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.47
Rot. Bonds4

About 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 54451397) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID54451397
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccc(OCCO)cc3)C1=O)C2(C)C
InChIInChI=1S/C19H24O3/c1-18(2)16-8-9-19(18,3)17(21)15(16)12-13-4-6-14(7-5-13)22-11-10-20/h4-7,12,16,20H,8-11H2,1-3H3
InChIKeyWVFSNPNSQMDWFX-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 54451397) is 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=Cc3ccc(OCCO)cc3)C1=O)C2(C)C.
What is the InChIKey of 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WVFSNPNSQMDWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-18(2)16-8-9-19(18,3)17(21)15(16)12-13-4-6-14(7-5-13)22-11-10-20/h4-7,12,16,20H,8-11H2,1-3H3.
What are the key properties of 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 300.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 54451397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).