1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione

C25H30O3 — CID 66932735

IUPAC1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
SMILESCC(C)(C)c1ccc(C(=O)CC(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H30O3/c1-24(2,3)19-11-7-17(8-12-19)22(27)15-21(26)16-23(28)18-9-13-20(14-10-18)25(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyFTHPLRDSEWRQGA-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.70
Rot. Bonds6

About 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione

1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione (PubChem CID 66932735) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione.

Molecular Properties

Compound Name1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
PubChem CID66932735
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
SMILESCC(C)(C)c1ccc(C(=O)CC(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H30O3/c1-24(2,3)19-11-7-17(8-12-19)22(27)15-21(26)16-23(28)18-9-13-20(14-10-18)25(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyFTHPLRDSEWRQGA-UHFFFAOYSA-N
XLogP5.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
1-(4-tert-butylphenyl)-2-(cycloheptylamino)ethanone
CID 82101744
1-(4-tert-butylphenyl)-2-(cyclohexylamino)ethanone
CID 82101742
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
1-(4-tert-butylphenyl)pent-3-yn-1-one
CID 114964877
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione?
The IUPAC name of 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione (CID 66932735) is 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione.
What is the SMILES notation for 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione?
The canonical SMILES for 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione is CC(C)(C)c1ccc(C(=O)CC(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione?
The InChIKey is FTHPLRDSEWRQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-24(2,3)19-11-7-17(8-12-19)22(27)15-21(26)16-23(28)18-9-13-20(14-10-18)25(4,5)6/h7-14H,15-16H2,1-6H3.
What are the key properties of 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione?
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione has a molecular weight of 378.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione is sourced from PubChem (CID 66932735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).