1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane

C32H48O2 — CID 159337751

IUPAC1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane
SMILESCC(C)C(C)(C)C(C)(C)C(C)(C)C.Cc1ccc(CC(=O)CC(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O2.C13H28/c1-14-3-7-16(8-4-14)11-18(20)13-19(21)12-17-9-5-15(2)6-10-17;1-10(2)12(6,7)13(8,9)11(3,4)5/h3-10H,11-13H2,1-2H3;10H,1-9H3
InChIKeyLFTIBJVGBCIZMD-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.36
Rot. Bonds8

About 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane

1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane (PubChem CID 159337751) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane.

Molecular Properties

Compound Name1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane
PubChem CID159337751
Molecular FormulaC32H48O2
Molecular Weight464.73 g/mol
Exact Mass464.37
IUPAC Name1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane
SMILESCC(C)C(C)(C)C(C)(C)C(C)(C)C.Cc1ccc(CC(=O)CC(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O2.C13H28/c1-14-3-7-16(8-4-14)11-18(20)13-19(21)12-17-9-5-15(2)6-10-17;1-10(2)12(6,7)13(8,9)11(3,4)5/h3-10H,11-13H2,1-2H3;10H,1-9H3
InChIKeyLFTIBJVGBCIZMD-UHFFFAOYSA-N
XLogP8.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134686
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
5-amino-4-methyl-1-(4-methylphenyl)pentan-2-one
CID 116596617
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
N-(2-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 43418404
N-[(2R)-2-hydroxypropyl]-2-(4-methylphenyl)acetamide
CID 83032531
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005
N-methyl-2-[4-[1-(4-methylphenyl)ethylamino]phenyl]acetamide
CID 43714072

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane?
The IUPAC name of 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane (CID 159337751) is 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane.
What is the SMILES notation for 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane?
The canonical SMILES for 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane is CC(C)C(C)(C)C(C)(C)C(C)(C)C.Cc1ccc(CC(=O)CC(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane?
The InChIKey is LFTIBJVGBCIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2.C13H28/c1-14-3-7-16(8-4-14)11-18(20)13-19(21)12-17-9-5-15(2)6-10-17;1-10(2)12(6,7)13(8,9)11(3,4)5/h3-10H,11-13H2,1-2H3;10H,1-9H3.
What are the key properties of 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane?
1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane has a molecular weight of 464.73 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane is sourced from PubChem (CID 159337751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).