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

C24H28 — CID 173380601

IUPAC6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCCC(C)c1ccc2cc3c(cc2c1)C1(CCC3)CC2C=CC1C2
InChIInChI=1S/C24H28/c1-3-16(2)18-7-8-19-13-20-5-4-10-24(23(20)14-21(19)12-18)15-17-6-9-22(24)11-17/h6-9,12-14,16-17,22H,3-5,10-11,15H2,1-2H3
InChIKeyUAUZIZBVWHHQBO-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.52
Rot. Bonds2

About 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]

6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene] (PubChem CID 173380601) has the molecular formula C24H28 and a molecular weight of 316.49 g/mol. Its IUPAC name is 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Name6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
PubChem CID173380601
Molecular FormulaC24H28
Molecular Weight316.49 g/mol
Exact Mass316.22
IUPAC Name6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCCC(C)c1ccc2cc3c(cc2c1)C1(CCC3)CC2C=CC1C2
InChIInChI=1S/C24H28/c1-3-16(2)18-7-8-19-13-20-5-4-10-24(23(20)14-21(19)12-18)15-17-6-9-22(24)11-17/h6-9,12-14,16-17,22H,3-5,10-11,15H2,1-2H3
InChIKeyUAUZIZBVWHHQBO-UHFFFAOYSA-N
XLogP6.52
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 ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]?
The IUPAC name of 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene] (CID 173380601) is 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene] is CCC(C)c1ccc2cc3c(cc2c1)C1(CCC3)CC2C=CC1C2.
What is the InChIKey of 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]?
The InChIKey is UAUZIZBVWHHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28/c1-3-16(2)18-7-8-19-13-20-5-4-10-24(23(20)14-21(19)12-18)15-17-6-9-22(24)11-17/h6-9,12-14,16-17,22H,3-5,10-11,15H2,1-2H3.
What are the key properties of 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]?
6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene] has a molecular weight of 316.49 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 173380601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).