butan-2-yl (E)-3-phenylprop-2-enoate

C13H16O2 — CID 5273466

IUPACbutan-2-yl (E)-3-phenylprop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b10-9+
InChIKeyKAUQDJKVXUKALZ-MDZDMXLPSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds4

About butan-2-yl (E)-3-phenylprop-2-enoate

butan-2-yl (E)-3-phenylprop-2-enoate (PubChem CID 5273466) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is butan-2-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-3-phenylprop-2-enoate
PubChem CID5273466
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namebutan-2-yl (E)-3-phenylprop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b10-9+
InChIKeyKAUQDJKVXUKALZ-MDZDMXLPSA-N
XLogP3.04
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 ≤ 53.04
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 butan-2-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of butan-2-yl (E)-3-phenylprop-2-enoate (CID 5273466) is butan-2-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for butan-2-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for butan-2-yl (E)-3-phenylprop-2-enoate is CCC(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of butan-2-yl (E)-3-phenylprop-2-enoate?
The InChIKey is KAUQDJKVXUKALZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b10-9+.
What are the key properties of butan-2-yl (E)-3-phenylprop-2-enoate?
butan-2-yl (E)-3-phenylprop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5273466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).