1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione

C27H36O2 — CID 130220574

IUPAC1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
SMILESCCCCc1cccc(C(=O)CC(=O)c2cc(CCCC)cc(CCCC)c2)c1
InChIInChI=1S/C27H36O2/c1-4-7-11-21-14-10-15-24(17-21)26(28)20-27(29)25-18-22(12-8-5-2)16-23(19-25)13-9-6-3/h10,14-19H,4-9,11-13,20H2,1-3H3
InChIKeyULTKPCMJOLHBOQ-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.17
Rot. Bonds13

About 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione

1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione (PubChem CID 130220574) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
PubChem CID130220574
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
SMILESCCCCc1cccc(C(=O)CC(=O)c2cc(CCCC)cc(CCCC)c2)c1
InChIInChI=1S/C27H36O2/c1-4-7-11-21-14-10-15-24(17-21)26(28)20-27(29)25-18-22(12-8-5-2)16-23(19-25)13-9-6-3/h10,14-19H,4-9,11-13,20H2,1-3H3
InChIKeyULTKPCMJOLHBOQ-UHFFFAOYSA-N
XLogP7.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.17
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

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CID 101299949
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CID 139993178
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sodium 3-pentylbenzoate
CID 169082106
3-octylbenzoate
CID 140615261
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
butylbenzene;carbonic acid
CID 158278492
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
1-benzamidopropyl 3-butylbenzoate
CID 175424812

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione?
The IUPAC name of 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione (CID 130220574) is 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione is CCCCc1cccc(C(=O)CC(=O)c2cc(CCCC)cc(CCCC)c2)c1.
What is the InChIKey of 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione?
The InChIKey is ULTKPCMJOLHBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-4-7-11-21-14-10-15-24(17-21)26(28)20-27(29)25-18-22(12-8-5-2)16-23(19-25)13-9-6-3/h10,14-19H,4-9,11-13,20H2,1-3H3.
What are the key properties of 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione?
1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione has a molecular weight of 392.58 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione is sourced from PubChem (CID 130220574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).