(4-pentylbenzoyl) 4-pentylbenzoate

C24H30O3 — CID 12513442

IUPAC(4-pentylbenzoyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C24H30O3/c1-3-5-7-9-19-11-15-21(16-12-19)23(25)27-24(26)22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyAGAOEJJEGXQMGX-UHFFFAOYSA-N
MW366.50 g/mol
LogP6.15
Rot. Bonds10

About (4-pentylbenzoyl) 4-pentylbenzoate

(4-pentylbenzoyl) 4-pentylbenzoate (PubChem CID 12513442) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (4-pentylbenzoyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-pentylbenzoyl) 4-pentylbenzoate
PubChem CID12513442
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(4-pentylbenzoyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C24H30O3/c1-3-5-7-9-19-11-15-21(16-12-19)23(25)27-24(26)22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyAGAOEJJEGXQMGX-UHFFFAOYSA-N
XLogP6.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 4-octylbenzoate
CID 19591720
4-pentylbenzoyl bromide
CID 87349955
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
amino 4-butylbenzoate
CID 68976158
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056

Frequently Asked Questions

What is the IUPAC name of (4-pentylbenzoyl) 4-pentylbenzoate?
The IUPAC name of (4-pentylbenzoyl) 4-pentylbenzoate (CID 12513442) is (4-pentylbenzoyl) 4-pentylbenzoate.
What is the SMILES notation for (4-pentylbenzoyl) 4-pentylbenzoate?
The canonical SMILES for (4-pentylbenzoyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)OC(=O)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-pentylbenzoyl) 4-pentylbenzoate?
The InChIKey is AGAOEJJEGXQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-3-5-7-9-19-11-15-21(16-12-19)23(25)27-24(26)22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3.
What are the key properties of (4-pentylbenzoyl) 4-pentylbenzoate?
(4-pentylbenzoyl) 4-pentylbenzoate has a molecular weight of 366.50 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylbenzoyl) 4-pentylbenzoate is sourced from PubChem (CID 12513442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).