[(E)-3-phenylprop-2-enyl] 2-methylbutanoate

C14H18O2 — CID 6437280

IUPAC[(E)-3-phenylprop-2-enyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+
InChIKeyOQFRRXKRZQFDEI-JXMROGBWSA-N
MW218.30 g/mol
LogP3.29
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 2-methylbutanoate

[(E)-3-phenylprop-2-enyl] 2-methylbutanoate (PubChem CID 6437280) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-methylbutanoate
PubChem CID6437280
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+
InChIKeyOQFRRXKRZQFDEI-JXMROGBWSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl acetate
CID 8785
Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Phenethyl butyrate
CID 7658
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl Cinnamate
CID 637758
Benzyl butyrate
CID 7650
Cinnamyl isobutyrate
CID 5355851
Desmethoxyyangonin
CID 5273621
Linalyl cinnamate
CID 5355858
Benzyl isovalerate
CID 7651
Phenethyl isobutyrate
CID 7655

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methylbutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methylbutanoate (CID 6437280) is [(E)-3-phenylprop-2-enyl] 2-methylbutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-methylbutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-methylbutanoate is CCC(C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-methylbutanoate?
The InChIKey is OQFRRXKRZQFDEI-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-methylbutanoate?
[(E)-3-phenylprop-2-enyl] 2-methylbutanoate has a molecular weight of 218.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-methylbutanoate is sourced from PubChem (CID 6437280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).