(2-butyl-4-methylphenyl) benzoate

C18H20O2 — CID 70578345

IUPAC(2-butyl-4-methylphenyl) benzoate
SMILESCCCCc1cc(C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H20O2/c1-3-4-8-16-13-14(2)11-12-17(16)20-18(19)15-9-6-5-7-10-15/h5-7,9-13H,3-4,8H2,1-2H3
InChIKeyCXMUBSHJZAOPCK-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.56
Rot. Bonds5

About (2-butyl-4-methylphenyl) benzoate

(2-butyl-4-methylphenyl) benzoate (PubChem CID 70578345) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2-butyl-4-methylphenyl) benzoate.

Molecular Properties

Compound Name(2-butyl-4-methylphenyl) benzoate
PubChem CID70578345
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(2-butyl-4-methylphenyl) benzoate
SMILESCCCCc1cc(C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H20O2/c1-3-4-8-16-13-14(2)11-12-17(16)20-18(19)15-9-6-5-7-10-15/h5-7,9-13H,3-4,8H2,1-2H3
InChIKeyCXMUBSHJZAOPCK-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
CID 66825236
[2-(2-hydroxyiminododecanoyl)-4-methylphenyl] benzoate
CID 6848037
(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
CID 67430092
heptane;phenyl 4-methylbenzoate
CID 174915519
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903

Frequently Asked Questions

What is the IUPAC name of (2-butyl-4-methylphenyl) benzoate?
The IUPAC name of (2-butyl-4-methylphenyl) benzoate (CID 70578345) is (2-butyl-4-methylphenyl) benzoate.
What is the SMILES notation for (2-butyl-4-methylphenyl) benzoate?
The canonical SMILES for (2-butyl-4-methylphenyl) benzoate is CCCCc1cc(C)ccc1OC(=O)c1ccccc1.
What is the InChIKey of (2-butyl-4-methylphenyl) benzoate?
The InChIKey is CXMUBSHJZAOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-4-8-16-13-14(2)11-12-17(16)20-18(19)15-9-6-5-7-10-15/h5-7,9-13H,3-4,8H2,1-2H3.
What are the key properties of (2-butyl-4-methylphenyl) benzoate?
(2-butyl-4-methylphenyl) benzoate has a molecular weight of 268.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4-methylphenyl) benzoate is sourced from PubChem (CID 70578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).