[(2S)-but-3-en-2-yl] 2-methylbenzoate

C12H14O2 — CID 125489748

IUPAC[(2S)-but-3-en-2-yl] 2-methylbenzoate
SMILESC=C[C@H](C)OC(=O)c1ccccc1C
InChIInChI=1S/C12H14O2/c1-4-10(3)14-12(13)11-8-6-5-7-9(11)2/h4-8,10H,1H2,2-3H3/t10-/m0/s1
InChIKeyKROPAVSHLMTURA-JTQLQIEISA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds3

About [(2S)-but-3-en-2-yl] 2-methylbenzoate

[(2S)-but-3-en-2-yl] 2-methylbenzoate (PubChem CID 125489748) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is [(2S)-but-3-en-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2S)-but-3-en-2-yl] 2-methylbenzoate
PubChem CID125489748
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name[(2S)-but-3-en-2-yl] 2-methylbenzoate
SMILESC=C[C@H](C)OC(=O)c1ccccc1C
InChIInChI=1S/C12H14O2/c1-4-10(3)14-12(13)11-8-6-5-7-9(11)2/h4-8,10H,1H2,2-3H3/t10-/m0/s1
InChIKeyKROPAVSHLMTURA-JTQLQIEISA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-but-3-en-2-yl] 2-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

1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
1-aminopropyl 2-methylbenzoate
CID 174943529
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
CID 75506552
1-morpholin-4-ylpropan-2-yl 2-methylbenzoate chloride
CID 53347672
4-but-3-en-2-yloxycarbonylbenzoic acid
CID 54316715
bromo 2-methylbenzoate
CID 67185739
2-[2-[2-[2-(2-methylbenzoyl)oxypropoxy]propoxy]propoxy]propyl 2-methylbenzoate
CID 121375652
but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
but-3-en-2-yl 2-[4-[4-(4-hydroxybenzoyl)oxyphenyl]phenyl]benzoate
CID 67700416
ethane;methane;methyl 2-methylbenzoate
CID 168902289
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506

Frequently Asked Questions

What is the IUPAC name of [(2S)-but-3-en-2-yl] 2-methylbenzoate?
The IUPAC name of [(2S)-but-3-en-2-yl] 2-methylbenzoate (CID 125489748) is [(2S)-but-3-en-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2S)-but-3-en-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2S)-but-3-en-2-yl] 2-methylbenzoate is C=C[C@H](C)OC(=O)c1ccccc1C.
What is the InChIKey of [(2S)-but-3-en-2-yl] 2-methylbenzoate?
The InChIKey is KROPAVSHLMTURA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O2/c1-4-10(3)14-12(13)11-8-6-5-7-9(11)2/h4-8,10H,1H2,2-3H3/t10-/m0/s1.
What are the key properties of [(2S)-but-3-en-2-yl] 2-methylbenzoate?
[(2S)-but-3-en-2-yl] 2-methylbenzoate has a molecular weight of 190.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-but-3-en-2-yl] 2-methylbenzoate is sourced from PubChem (CID 125489748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).