(3-butylbenzoyl) 3-butylbenzoate

C22H26O3 — CID 139993178

IUPAC(3-butylbenzoyl) 3-butylbenzoate
SMILESCCCCc1cccc(C(=O)OC(=O)c2cccc(CCCC)c2)c1
InChIInChI=1S/C22H26O3/c1-3-5-9-17-11-7-13-19(15-17)21(23)25-22(24)20-14-8-12-18(16-20)10-6-4-2/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeySFWCKWBUPAVLTI-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.37
Rot. Bonds8

About (3-butylbenzoyl) 3-butylbenzoate

(3-butylbenzoyl) 3-butylbenzoate (PubChem CID 139993178) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3-butylbenzoyl) 3-butylbenzoate.

Molecular Properties

Compound Name(3-butylbenzoyl) 3-butylbenzoate
PubChem CID139993178
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(3-butylbenzoyl) 3-butylbenzoate
SMILESCCCCc1cccc(C(=O)OC(=O)c2cccc(CCCC)c2)c1
InChIInChI=1S/C22H26O3/c1-3-5-9-17-11-7-13-19(15-17)21(23)25-22(24)20-14-8-12-18(16-20)10-6-4-2/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeySFWCKWBUPAVLTI-UHFFFAOYSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.37
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

acetyl 3-octylbenzoate
CID 57291540
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
lithium 3-butylbenzoate
CID 101299949
2-decoxyethyl 3-butylbenzoate
CID 140608717
methyl 3-propylbenzoate
CID 12861009
1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
CID 130220574
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
1-benzamidopropyl 3-butylbenzoate
CID 175424812
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820

Frequently Asked Questions

What is the IUPAC name of (3-butylbenzoyl) 3-butylbenzoate?
The IUPAC name of (3-butylbenzoyl) 3-butylbenzoate (CID 139993178) is (3-butylbenzoyl) 3-butylbenzoate.
What is the SMILES notation for (3-butylbenzoyl) 3-butylbenzoate?
The canonical SMILES for (3-butylbenzoyl) 3-butylbenzoate is CCCCc1cccc(C(=O)OC(=O)c2cccc(CCCC)c2)c1.
What is the InChIKey of (3-butylbenzoyl) 3-butylbenzoate?
The InChIKey is SFWCKWBUPAVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-3-5-9-17-11-7-13-19(15-17)21(23)25-22(24)20-14-8-12-18(16-20)10-6-4-2/h7-8,11-16H,3-6,9-10H2,1-2H3.
What are the key properties of (3-butylbenzoyl) 3-butylbenzoate?
(3-butylbenzoyl) 3-butylbenzoate has a molecular weight of 338.45 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylbenzoyl) 3-butylbenzoate is sourced from PubChem (CID 139993178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).