benzoyloxycarbonyl 2-ethyl-4-methylbenzoate

C18H16O5 — CID 175113899

IUPACbenzoyloxycarbonyl 2-ethyl-4-methylbenzoate
SMILESCCc1cc(C)ccc1C(=O)OC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H16O5/c1-3-13-11-12(2)9-10-15(13)17(20)23-18(21)22-16(19)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyRZHLGYZDEMELKF-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.69
Rot. Bonds3

About benzoyloxycarbonyl 2-ethyl-4-methylbenzoate

benzoyloxycarbonyl 2-ethyl-4-methylbenzoate (PubChem CID 175113899) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is benzoyloxycarbonyl 2-ethyl-4-methylbenzoate.

Molecular Properties

Compound Namebenzoyloxycarbonyl 2-ethyl-4-methylbenzoate
PubChem CID175113899
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namebenzoyloxycarbonyl 2-ethyl-4-methylbenzoate
SMILESCCc1cc(C)ccc1C(=O)OC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H16O5/c1-3-13-11-12(2)9-10-15(13)17(20)23-18(21)22-16(19)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyRZHLGYZDEMELKF-UHFFFAOYSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzoyloxycarbonyl 2,4-dipropylbenzoate
CID 175108274
CID 174739089
CID 174739089
benzoyl 2,5-dimethylbenzoate
CID 87941827
2-ethyl-4-methylbenzoic acid
CID 19886963
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
propanoyloxycarbonyl 2-ethylbenzoate
CID 175104015
(3-methylbenzoyl) 2-ethyl-4-hydroxy-3-methylbenzoate
CID 171478324
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
CID 58750532
CID 58750532
(2-butyl-4-methylphenyl) benzoate
CID 70578345
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
CID 174614301

Frequently Asked Questions

What is the IUPAC name of benzoyloxycarbonyl 2-ethyl-4-methylbenzoate?
The IUPAC name of benzoyloxycarbonyl 2-ethyl-4-methylbenzoate (CID 175113899) is benzoyloxycarbonyl 2-ethyl-4-methylbenzoate.
What is the SMILES notation for benzoyloxycarbonyl 2-ethyl-4-methylbenzoate?
The canonical SMILES for benzoyloxycarbonyl 2-ethyl-4-methylbenzoate is CCc1cc(C)ccc1C(=O)OC(=O)OC(=O)c1ccccc1.
What is the InChIKey of benzoyloxycarbonyl 2-ethyl-4-methylbenzoate?
The InChIKey is RZHLGYZDEMELKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-3-13-11-12(2)9-10-15(13)17(20)23-18(21)22-16(19)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of benzoyloxycarbonyl 2-ethyl-4-methylbenzoate?
benzoyloxycarbonyl 2-ethyl-4-methylbenzoate has a molecular weight of 312.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxycarbonyl 2-ethyl-4-methylbenzoate is sourced from PubChem (CID 175113899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).