1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one

C26H32O — CID 91136542

IUPAC1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one
SMILESCC(C)CC(C)(C(=O)Cc1c2ccccc2cc2ccccc12)C(C)(C)C
InChIInChI=1S/C26H32O/c1-18(2)17-26(6,25(3,4)5)24(27)16-23-21-13-9-7-11-19(21)15-20-12-8-10-14-22(20)23/h7-15,18H,16-17H2,1-6H3
InChIKeyFVVBNFVASDARMQ-UHFFFAOYSA-N
MW360.54 g/mol
LogP7.20
Rot. Bonds5

About 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one

1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one (PubChem CID 91136542) has the molecular formula C26H32O and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one
PubChem CID91136542
Molecular FormulaC26H32O
Molecular Weight360.54 g/mol
Exact Mass360.25
IUPAC Name1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one
SMILESCC(C)CC(C)(C(=O)Cc1c2ccccc2cc2ccccc12)C(C)(C)C
InChIInChI=1S/C26H32O/c1-18(2)17-26(6,25(3,4)5)24(27)16-23-21-13-9-7-11-19(21)15-20-12-8-10-14-22(20)23/h7-15,18H,16-17H2,1-6H3
InChIKeyFVVBNFVASDARMQ-UHFFFAOYSA-N
XLogP7.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one?
The IUPAC name of 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one (CID 91136542) is 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one.
What is the SMILES notation for 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one?
The canonical SMILES for 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one is CC(C)CC(C)(C(=O)Cc1c2ccccc2cc2ccccc12)C(C)(C)C.
What is the InChIKey of 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one?
The InChIKey is FVVBNFVASDARMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O/c1-18(2)17-26(6,25(3,4)5)24(27)16-23-21-13-9-7-11-19(21)15-20-12-8-10-14-22(20)23/h7-15,18H,16-17H2,1-6H3.
What are the key properties of 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one?
1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one has a molecular weight of 360.54 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-3-tert-butyl-3,5-dimethylhexan-2-one is sourced from PubChem (CID 91136542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).