ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate

C16H22O5 — CID 122517402

IUPACethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
SMILESCCOC(=O)Oc1ccc(C(C)(C)C)cc1C(=O)OCC
InChIInChI=1S/C16H22O5/c1-6-19-14(17)12-10-11(16(3,4)5)8-9-13(12)21-15(18)20-7-2/h8-10H,6-7H2,1-5H3
InChIKeyOGNHFEBGAKLMBZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.70
Rot. Bonds4

About ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate

ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate (PubChem CID 122517402) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
PubChem CID122517402
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
SMILESCCOC(=O)Oc1ccc(C(C)(C)C)cc1C(=O)OCC
InChIInChI=1S/C16H22O5/c1-6-19-14(17)12-10-11(16(3,4)5)8-9-13(12)21-15(18)20-7-2/h8-10H,6-7H2,1-5H3
InChIKeyOGNHFEBGAKLMBZ-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate
CID 142725662
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
ethyl 2-(diethylcarbamoyloxy)-5-methylbenzoate
CID 122517620
[4-tert-butyl-2-(diethylcarbamoyl)phenyl] N,N-diethylcarbamate
CID 122517612
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate?
The IUPAC name of ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate (CID 122517402) is ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate.
What is the SMILES notation for ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate?
The canonical SMILES for ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate is CCOC(=O)Oc1ccc(C(C)(C)C)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate?
The InChIKey is OGNHFEBGAKLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-6-19-14(17)12-10-11(16(3,4)5)8-9-13(12)21-15(18)20-7-2/h8-10H,6-7H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate?
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate is sourced from PubChem (CID 122517402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).