ethylbenzene;methyl 2-methylpropanoate

C13H20O2 — CID 139213498

IUPACethylbenzene;methyl 2-methylpropanoate
SMILESCCc1ccccc1.COC(=O)C(C)C
InChIInChI=1S/C8H10.C5H10O2/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h3-7H,2H2,1H3;4H,1-3H3
InChIKeyJJAVWFGXXOETEG-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.06
Rot. Bonds2

About ethylbenzene;methyl 2-methylpropanoate

ethylbenzene;methyl 2-methylpropanoate (PubChem CID 139213498) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethylbenzene;methyl 2-methylpropanoate.

Molecular Properties

Compound Nameethylbenzene;methyl 2-methylpropanoate
PubChem CID139213498
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethylbenzene;methyl 2-methylpropanoate
SMILESCCc1ccccc1.COC(=O)C(C)C
InChIInChI=1S/C8H10.C5H10O2/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h3-7H,2H2,1H3;4H,1-3H3
InChIKeyJJAVWFGXXOETEG-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenylethyl 2-methylbutyrate
CID 520148
Cinnamyl isobutyrate
CID 5355851
Methyl 3-phenylpropionate
CID 7643
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
3-Phenylpropyl acetate
CID 31226

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;methyl 2-methylpropanoate?
The IUPAC name of ethylbenzene;methyl 2-methylpropanoate (CID 139213498) is ethylbenzene;methyl 2-methylpropanoate.
What is the SMILES notation for ethylbenzene;methyl 2-methylpropanoate?
The canonical SMILES for ethylbenzene;methyl 2-methylpropanoate is CCc1ccccc1.COC(=O)C(C)C.
What is the InChIKey of ethylbenzene;methyl 2-methylpropanoate?
The InChIKey is JJAVWFGXXOETEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C5H10O2/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h3-7H,2H2,1H3;4H,1-3H3.
What are the key properties of ethylbenzene;methyl 2-methylpropanoate?
ethylbenzene;methyl 2-methylpropanoate has a molecular weight of 208.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;methyl 2-methylpropanoate is sourced from PubChem (CID 139213498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).