1-anthracen-9-yl-5,5-dimethylhexan-1-one

C22H24O — CID 164816525

IUPAC1-anthracen-9-yl-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H24O/c1-22(2,3)14-8-13-20(23)21-18-11-6-4-9-16(18)15-17-10-5-7-12-19(17)21/h4-7,9-12,15H,8,13-14H2,1-3H3
InChIKeyLMMCQWCDWCUNBW-UHFFFAOYSA-N
MW304.43 g/mol
LogP6.39
Rot. Bonds4

About 1-anthracen-9-yl-5,5-dimethylhexan-1-one

1-anthracen-9-yl-5,5-dimethylhexan-1-one (PubChem CID 164816525) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-anthracen-9-yl-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-anthracen-9-yl-5,5-dimethylhexan-1-one
PubChem CID164816525
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name1-anthracen-9-yl-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H24O/c1-22(2,3)14-8-13-20(23)21-18-11-6-4-9-16(18)15-17-10-5-7-12-19(17)21/h4-7,9-12,15H,8,13-14H2,1-3H3
InChIKeyLMMCQWCDWCUNBW-UHFFFAOYSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-5,5-dimethylhexan-1-one?
The IUPAC name of 1-anthracen-9-yl-5,5-dimethylhexan-1-one (CID 164816525) is 1-anthracen-9-yl-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-anthracen-9-yl-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-anthracen-9-yl-5,5-dimethylhexan-1-one is CC(C)(C)CCCC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-5,5-dimethylhexan-1-one?
The InChIKey is LMMCQWCDWCUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-22(2,3)14-8-13-20(23)21-18-11-6-4-9-16(18)15-17-10-5-7-12-19(17)21/h4-7,9-12,15H,8,13-14H2,1-3H3.
What are the key properties of 1-anthracen-9-yl-5,5-dimethylhexan-1-one?
1-anthracen-9-yl-5,5-dimethylhexan-1-one has a molecular weight of 304.43 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-5,5-dimethylhexan-1-one is sourced from PubChem (CID 164816525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).