1,3-bis(2-propan-2-ylphenyl)propan-2-one

C21H26O — CID 21115419

IUPAC1,3-bis(2-propan-2-ylphenyl)propan-2-one
SMILESCC(C)c1ccccc1CC(=O)Cc1ccccc1C(C)C
InChIInChI=1S/C21H26O/c1-15(2)20-11-7-5-9-17(20)13-19(22)14-18-10-6-8-12-21(18)16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyXIZYJGMRVZVZAQ-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.29
Rot. Bonds6

About 1,3-bis(2-propan-2-ylphenyl)propan-2-one

1,3-bis(2-propan-2-ylphenyl)propan-2-one (PubChem CID 21115419) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1,3-bis(2-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(2-propan-2-ylphenyl)propan-2-one
PubChem CID21115419
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name1,3-bis(2-propan-2-ylphenyl)propan-2-one
SMILESCC(C)c1ccccc1CC(=O)Cc1ccccc1C(C)C
InChIInChI=1S/C21H26O/c1-15(2)20-11-7-5-9-17(20)13-19(22)14-18-10-6-8-12-21(18)16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyXIZYJGMRVZVZAQ-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1,3-bis(2-propan-2-ylphenyl)propan-2-one (CID 21115419) is 1,3-bis(2-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1,3-bis(2-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1,3-bis(2-propan-2-ylphenyl)propan-2-one is CC(C)c1ccccc1CC(=O)Cc1ccccc1C(C)C.
What is the InChIKey of 1,3-bis(2-propan-2-ylphenyl)propan-2-one?
The InChIKey is XIZYJGMRVZVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-15(2)20-11-7-5-9-17(20)13-19(22)14-18-10-6-8-12-21(18)16(3)4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 1,3-bis(2-propan-2-ylphenyl)propan-2-one?
1,3-bis(2-propan-2-ylphenyl)propan-2-one has a molecular weight of 294.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 21115419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).