2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate

C18H18O4 — CID 3936237

IUPAC2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)17(19)21-11-12-22-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyMBCFDUKUFMUBFO-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.32
Rot. Bonds5

About 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate

2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate (PubChem CID 3936237) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate
PubChem CID3936237
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)17(19)21-11-12-22-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyMBCFDUKUFMUBFO-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

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
di-N-Octyl Phthalate
CID 8346
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559
Dimethoxyethyl phthalate
CID 8344
Di-(2-ethylhexyl) terephthalate
CID 22932

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate?
The IUPAC name of 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate (CID 3936237) is 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate.
What is the SMILES notation for 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate?
The canonical SMILES for 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCOC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate?
The InChIKey is MBCFDUKUFMUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)17(19)21-11-12-22-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate?
2-(4-methylbenzoyl)oxyethyl 4-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-(4-methylbenzoyl)oxyethyl 4-methylbenzoate is sourced from PubChem (CID 3936237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).