2-methylpropyl (E)-3-phenylprop-2-enoate

C13H16O2 — CID 778574

IUPAC2-methylpropyl (E)-3-phenylprop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
InChIKeyIQZUZPKOFSOVET-CMDGGOBGSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds4

About 2-methylpropyl (E)-3-phenylprop-2-enoate

2-methylpropyl (E)-3-phenylprop-2-enoate (PubChem CID 778574) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-phenylprop-2-enoate
PubChem CID778574
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-methylpropyl (E)-3-phenylprop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
InChIKeyIQZUZPKOFSOVET-CMDGGOBGSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-phenylprop-2-enoate (CID 778574) is 2-methylpropyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-phenylprop-2-enoate is CC(C)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-methylpropyl (E)-3-phenylprop-2-enoate?
The InChIKey is IQZUZPKOFSOVET-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+.
What are the key properties of 2-methylpropyl (E)-3-phenylprop-2-enoate?
2-methylpropyl (E)-3-phenylprop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 778574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).