(2-acetylphenyl) 4-heptylbenzoate

C22H26O3 — CID 11724708

IUPAC(2-acetylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1
InChIInChI=1S/C22H26O3/c1-3-4-5-6-7-10-18-13-15-19(16-14-18)22(24)25-21-12-9-8-11-20(21)17(2)23/h8-9,11-16H,3-7,10H2,1-2H3
InChIKeyJHKPWGGRQYHORF-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.62
Rot. Bonds9

About (2-acetylphenyl) 4-heptylbenzoate

(2-acetylphenyl) 4-heptylbenzoate (PubChem CID 11724708) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2-acetylphenyl) 4-heptylbenzoate.

Molecular Properties

Compound Name(2-acetylphenyl) 4-heptylbenzoate
PubChem CID11724708
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(2-acetylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1
InChIInChI=1S/C22H26O3/c1-3-4-5-6-7-10-18-13-15-19(16-14-18)22(24)25-21-12-9-8-11-20(21)17(2)23/h8-9,11-16H,3-7,10H2,1-2H3
InChIKeyJHKPWGGRQYHORF-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
phenyl 4-octadecylbenzoate
CID 23321542
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(2-acetylphenyl) 4-(2-phenylethoxy)benzoate
CID 23012287
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
CID 173376215
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
ethyl 4-octylbenzoate
CID 19591720
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 4-heptylbenzoate?
The IUPAC name of (2-acetylphenyl) 4-heptylbenzoate (CID 11724708) is (2-acetylphenyl) 4-heptylbenzoate.
What is the SMILES notation for (2-acetylphenyl) 4-heptylbenzoate?
The canonical SMILES for (2-acetylphenyl) 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1.
What is the InChIKey of (2-acetylphenyl) 4-heptylbenzoate?
The InChIKey is JHKPWGGRQYHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-3-4-5-6-7-10-18-13-15-19(16-14-18)22(24)25-21-12-9-8-11-20(21)17(2)23/h8-9,11-16H,3-7,10H2,1-2H3.
What are the key properties of (2-acetylphenyl) 4-heptylbenzoate?
(2-acetylphenyl) 4-heptylbenzoate has a molecular weight of 338.45 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 4-heptylbenzoate is sourced from PubChem (CID 11724708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).