butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate

C20H22O4 — CID 11566062

IUPACbutyl 2-[(3-methylbenzoyl)oxymethyl]benzoate
SMILESCCCCOC(=O)c1ccccc1COC(=O)c1cccc(C)c1
InChIInChI=1S/C20H22O4/c1-3-4-12-23-20(22)18-11-6-5-9-17(18)14-24-19(21)16-10-7-8-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyCZGWQQFVNPJFDM-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.31
Rot. Bonds7

About butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate

butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate (PubChem CID 11566062) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate.

Molecular Properties

Compound Namebutyl 2-[(3-methylbenzoyl)oxymethyl]benzoate
PubChem CID11566062
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebutyl 2-[(3-methylbenzoyl)oxymethyl]benzoate
SMILESCCCCOC(=O)c1ccccc1COC(=O)c1cccc(C)c1
InChIInChI=1S/C20H22O4/c1-3-4-12-23-20(22)18-11-6-5-9-17(18)14-24-19(21)16-10-7-8-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyCZGWQQFVNPJFDM-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(4-hydroxybenzoyl)oxymethyl]benzoate
CID 11681436
heptadecyl 3-methylbenzoate
CID 530478
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
butyl 2-propylbenzoate
CID 20558593
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 3-carbamoylbenzoate
CID 112725414
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate?
The IUPAC name of butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate (CID 11566062) is butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate.
What is the SMILES notation for butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate?
The canonical SMILES for butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate is CCCCOC(=O)c1ccccc1COC(=O)c1cccc(C)c1.
What is the InChIKey of butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate?
The InChIKey is CZGWQQFVNPJFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-4-12-23-20(22)18-11-6-5-9-17(18)14-24-19(21)16-10-7-8-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3.
What are the key properties of butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate?
butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate has a molecular weight of 326.39 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate is sourced from PubChem (CID 11566062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).