5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one

C24H26O — CID 67993777

IUPAC5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCC(C)Cc1cccc2cc3c(cc12)CCC(=O)C31CC2C=CC1C2
InChIInChI=1S/C24H26O/c1-15(2)10-17-4-3-5-18-13-22-19(12-21(17)18)7-9-23(25)24(22)14-16-6-8-20(24)11-16/h3-6,8,12-13,15-16,20H,7,9-11,14H2,1-2H3
InChIKeyCTJIBKXADGUXEM-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.39
Rot. Bonds2

About 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one

5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993777) has the molecular formula C24H26O and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993777
Molecular FormulaC24H26O
Molecular Weight330.47 g/mol
Exact Mass330.20
IUPAC Name5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCC(C)Cc1cccc2cc3c(cc12)CCC(=O)C31CC2C=CC1C2
InChIInChI=1S/C24H26O/c1-15(2)10-17-4-3-5-18-13-22-19(12-21(17)18)7-9-23(25)24(22)14-16-6-8-20(24)11-16/h3-6,8,12-13,15-16,20H,7,9-11,14H2,1-2H3
InChIKeyCTJIBKXADGUXEM-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.39
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 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993777) is 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one is CC(C)Cc1cccc2cc3c(cc12)CCC(=O)C31CC2C=CC1C2.
What is the InChIKey of 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is CTJIBKXADGUXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O/c1-15(2)10-17-4-3-5-18-13-22-19(12-21(17)18)7-9-23(25)24(22)14-16-6-8-20(24)11-16/h3-6,8,12-13,15-16,20H,7,9-11,14H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 330.47 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).