ethyl 4-(2-methoxypropan-2-yl)benzoate

C13H18O3 — CID 140896338

IUPACethyl 4-(2-methoxypropan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C(C)(C)OC)cc1
InChIInChI=1S/C13H18O3/c1-5-16-12(14)10-6-8-11(9-7-10)13(2,3)15-4/h6-9H,5H2,1-4H3
InChIKeyBSWOJTXKYXNSPC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds4

About ethyl 4-(2-methoxypropan-2-yl)benzoate

ethyl 4-(2-methoxypropan-2-yl)benzoate (PubChem CID 140896338) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 4-(2-methoxypropan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-methoxypropan-2-yl)benzoate
PubChem CID140896338
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 4-(2-methoxypropan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C(C)(C)OC)cc1
InChIInChI=1S/C13H18O3/c1-5-16-12(14)10-6-8-11(9-7-10)13(2,3)15-4/h6-9H,5H2,1-4H3
InChIKeyBSWOJTXKYXNSPC-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156764727
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxypropan-2-yl)benzoate?
The IUPAC name of ethyl 4-(2-methoxypropan-2-yl)benzoate (CID 140896338) is ethyl 4-(2-methoxypropan-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-methoxypropan-2-yl)benzoate?
The canonical SMILES for ethyl 4-(2-methoxypropan-2-yl)benzoate is CCOC(=O)c1ccc(C(C)(C)OC)cc1.
What is the InChIKey of ethyl 4-(2-methoxypropan-2-yl)benzoate?
The InChIKey is BSWOJTXKYXNSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-16-12(14)10-6-8-11(9-7-10)13(2,3)15-4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-(2-methoxypropan-2-yl)benzoate?
ethyl 4-(2-methoxypropan-2-yl)benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxypropan-2-yl)benzoate is sourced from PubChem (CID 140896338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).