1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione

C24H30O2 — CID 20503237

IUPAC1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
SMILESCCCCCc1ccc(-c2ccc(C(=O)CC(=O)CCCC)cc2)cc1
InChIInChI=1S/C24H30O2/c1-3-5-7-8-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(26)18-23(25)9-6-4-2/h10-17H,3-9,18H2,1-2H3
InChIKeyZOACKESWAJJSPF-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.42
Rot. Bonds11

About 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione

1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione (PubChem CID 20503237) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
PubChem CID20503237
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
SMILESCCCCCc1ccc(-c2ccc(C(=O)CC(=O)CCCC)cc2)cc1
InChIInChI=1S/C24H30O2/c1-3-5-7-8-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(26)18-23(25)9-6-4-2/h10-17H,3-9,18H2,1-2H3
InChIKeyZOACKESWAJJSPF-UHFFFAOYSA-N
XLogP6.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
4-bromo-1-(4-nonylphenyl)butane-1,3-dione
CID 175385508
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503209
4-(4-dodecylphenyl)benzoic acid
CID 3092136
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione?
The IUPAC name of 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione (CID 20503237) is 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione.
What is the SMILES notation for 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione?
The canonical SMILES for 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione is CCCCCc1ccc(-c2ccc(C(=O)CC(=O)CCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione?
The InChIKey is ZOACKESWAJJSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-5-7-8-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(26)18-23(25)9-6-4-2/h10-17H,3-9,18H2,1-2H3.
What are the key properties of 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione?
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione has a molecular weight of 350.50 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione is sourced from PubChem (CID 20503237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).