propan-2-yl 4-ethylbenzoate

C12H16O2 — CID 583760

IUPACpropan-2-yl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C12H16O2/c1-4-10-5-7-11(8-6-10)12(13)14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyMTTWKOGIBSWAOB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.81
Rot. Bonds3

About propan-2-yl 4-ethylbenzoate

propan-2-yl 4-ethylbenzoate (PubChem CID 583760) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is propan-2-yl 4-ethylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-ethylbenzoate
PubChem CID583760
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namepropan-2-yl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C12H16O2/c1-4-10-5-7-11(8-6-10)12(13)14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyMTTWKOGIBSWAOB-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
CID 46810309
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethylbenzoate?
The IUPAC name of propan-2-yl 4-ethylbenzoate (CID 583760) is propan-2-yl 4-ethylbenzoate.
What is the SMILES notation for propan-2-yl 4-ethylbenzoate?
The canonical SMILES for propan-2-yl 4-ethylbenzoate is CCc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-ethylbenzoate?
The InChIKey is MTTWKOGIBSWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-10-5-7-11(8-6-10)12(13)14-9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of propan-2-yl 4-ethylbenzoate?
propan-2-yl 4-ethylbenzoate has a molecular weight of 192.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethylbenzoate is sourced from PubChem (CID 583760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).