6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one

C24H26O — CID 67994339

IUPAC6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCCCc1ccc2cc3c(cc2c1)CCC1(CC2C=CC1C2)C3=O
InChIInChI=1S/C24H26O/c1-2-3-4-16-5-7-18-14-22-19(13-20(18)11-16)9-10-24(23(22)25)15-17-6-8-21(24)12-17/h5-8,11,13-14,17,21H,2-4,9-10,12,15H2,1H3
InChIKeyCZEWTUHCILSYMO-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.89
Rot. Bonds3

About 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one

6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67994339) has the molecular formula C24H26O and a molecular weight of 330.47 g/mol. Its IUPAC name is 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67994339
Molecular FormulaC24H26O
Molecular Weight330.47 g/mol
Exact Mass330.20
IUPAC Name6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESCCCCc1ccc2cc3c(cc2c1)CCC1(CC2C=CC1C2)C3=O
InChIInChI=1S/C24H26O/c1-2-3-4-16-5-7-18-14-22-19(13-20(18)11-16)9-10-24(23(22)25)15-17-6-8-21(24)12-17/h5-8,11,13-14,17,21H,2-4,9-10,12,15H2,1H3
InChIKeyCZEWTUHCILSYMO-UHFFFAOYSA-N
XLogP5.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993381
6-ethylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994254
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993811
6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380601
2-butyl-6-propylnaphthalene
CID 58232616
8-butylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380637
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
2-butyl-6-propylnaphthalene;propane
CID 123540121
7-(2-methylpropyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380727
8-propylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380669

Frequently Asked Questions

What is the IUPAC name of 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67994339) is 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one is CCCCc1ccc2cc3c(cc2c1)CCC1(CC2C=CC1C2)C3=O.
What is the InChIKey of 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is CZEWTUHCILSYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O/c1-2-3-4-16-5-7-18-14-22-19(13-20(18)11-16)9-10-24(23(22)25)15-17-6-8-21(24)12-17/h5-8,11,13-14,17,21H,2-4,9-10,12,15H2,1H3.
What are the key properties of 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one has a molecular weight of 330.47 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67994339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).