5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]

C24H28 — CID 123695750

IUPAC5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
SMILESCCC(C)c1cccc2cc3c(cc12)CC1(CC3)CC2=CCC1C2
InChIInChI=1S/C24H28/c1-3-16(2)22-6-4-5-19-12-18-9-10-24(15-20(18)13-23(19)22)14-17-7-8-21(24)11-17/h4-7,12-13,16,21H,3,8-11,14-15H2,1-2H3
InChIKeyNRUWVMBYHYNNQR-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.57
Rot. Bonds2

About 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]

5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] (PubChem CID 123695750) has the molecular formula C24H28 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene].

Molecular Properties

Compound Name5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
PubChem CID123695750
Molecular FormulaC24H28
Molecular Weight316.49 g/mol
Exact Mass316.22
IUPAC Name5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
SMILESCCC(C)c1cccc2cc3c(cc12)CC1(CC3)CC2=CCC1C2
InChIInChI=1S/C24H28/c1-3-16(2)22-6-4-5-19-12-18-9-10-24(15-20(18)13-23(19)22)14-17-7-8-21(24)11-17/h4-7,12-13,16,21H,3,8-11,14-15H2,1-2H3
InChIKeyNRUWVMBYHYNNQR-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-methylpropyl)spiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123543279
8-(2-methylpropyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123207863
5-butan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143164
6-cyclohexylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123151162
8-propan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143181
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
CID 67993750
6-propylspiro[2,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993801
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
5-butan-2-yl-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 123689027
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67144251
1,5-di(butan-2-yl)naphthalene-2-sulfonic acid
CID 57028772
5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67994087

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
The IUPAC name of 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] (CID 123695750) is 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene].
What is the SMILES notation for 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
The canonical SMILES for 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] is CCC(C)c1cccc2cc3c(cc12)CC1(CC3)CC2=CCC1C2.
What is the InChIKey of 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
The InChIKey is NRUWVMBYHYNNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28/c1-3-16(2)22-6-4-5-19-12-18-9-10-24(15-20(18)13-23(19)22)14-17-7-8-21(24)11-17/h4-7,12-13,16,21H,3,8-11,14-15H2,1-2H3.
What are the key properties of 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]?
5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] has a molecular weight of 316.49 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene] is sourced from PubChem (CID 123695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).