tert-butyl 2-ethenyl-3-methylbenzoate

C14H18O2 — CID 172648999

IUPACtert-butyl 2-ethenyl-3-methylbenzoate
SMILESC=Cc1c(C)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18O2/c1-6-11-10(2)8-7-9-12(11)13(15)16-14(3,4)5/h6-9H,1H2,2-5H3
InChIKeyLIFZTMSZFKLSHK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl 2-ethenyl-3-methylbenzoate

tert-butyl 2-ethenyl-3-methylbenzoate (PubChem CID 172648999) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-3-methylbenzoate
PubChem CID172648999
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nametert-butyl 2-ethenyl-3-methylbenzoate
SMILESC=Cc1c(C)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18O2/c1-6-11-10(2)8-7-9-12(11)13(15)16-14(3,4)5/h6-9H,1H2,2-5H3
InChIKeyLIFZTMSZFKLSHK-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-ethenyl-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
2-ethenyl-3-methyl-N-propan-2-ylbenzamide
CID 169452425
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
N-cyclopropyl-2-ethenyl-3-methylbenzamide
CID 169452426
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-3-methylbenzoate?
The IUPAC name of tert-butyl 2-ethenyl-3-methylbenzoate (CID 172648999) is tert-butyl 2-ethenyl-3-methylbenzoate.
What is the SMILES notation for tert-butyl 2-ethenyl-3-methylbenzoate?
The canonical SMILES for tert-butyl 2-ethenyl-3-methylbenzoate is C=Cc1c(C)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-3-methylbenzoate?
The InChIKey is LIFZTMSZFKLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-6-11-10(2)8-7-9-12(11)13(15)16-14(3,4)5/h6-9H,1H2,2-5H3.
What are the key properties of tert-butyl 2-ethenyl-3-methylbenzoate?
tert-butyl 2-ethenyl-3-methylbenzoate has a molecular weight of 218.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-3-methylbenzoate is sourced from PubChem (CID 172648999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).