2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate

C18H18O4 — CID 23185550

IUPAC2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCOC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C18H18O4/c1-13-5-3-7-15(11-13)17(19)21-9-10-22-18(20)16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMAYGRQPLNYUCFT-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.32
Rot. Bonds5

About 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate

2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate (PubChem CID 23185550) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
PubChem CID23185550
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCOC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C18H18O4/c1-13-5-3-7-15(11-13)17(19)21-9-10-22-18(20)16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMAYGRQPLNYUCFT-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.32
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

hydroxymethyl 3-methylbenzoate
CID 54320661
heptadecyl 3-methylbenzoate
CID 530478
methylaminomethyl 3-methylbenzoate
CID 143511413
tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
CID 2111524
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
diethyl benzene-1,3-dicarboxylate
CID 12491
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
butyl 2-[(3-methylbenzoyl)oxymethyl]benzoate
CID 11566062
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate?
The IUPAC name of 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate (CID 23185550) is 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate.
What is the SMILES notation for 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate?
The canonical SMILES for 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate is Cc1cccc(C(=O)OCCOC(=O)c2cccc(C)c2)c1.
What is the InChIKey of 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate?
The InChIKey is MAYGRQPLNYUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-5-3-7-15(11-13)17(19)21-9-10-22-18(20)16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate?
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate is sourced from PubChem (CID 23185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).