1-phenylpropyl (E)-but-2-enoate

C13H16O2 — CID 22706710

IUPAC1-phenylpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+
InChIKeyGFTULPBUDRQNMI-FPYGCLRLSA-N
MW204.27 g/mol
LogP3.26
Rot. Bonds4

About 1-phenylpropyl (E)-but-2-enoate

1-phenylpropyl (E)-but-2-enoate (PubChem CID 22706710) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-phenylpropyl (E)-but-2-enoate.

Molecular Properties

Compound Name1-phenylpropyl (E)-but-2-enoate
PubChem CID22706710
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-phenylpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+
InChIKeyGFTULPBUDRQNMI-FPYGCLRLSA-N
XLogP3.26
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 ≤ 53.26
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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Related Compounds

1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91714980
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-phenylpropyl 2-hydroxyacetate
CID 174847309
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl (E)-but-2-enoate?
The IUPAC name of 1-phenylpropyl (E)-but-2-enoate (CID 22706710) is 1-phenylpropyl (E)-but-2-enoate.
What is the SMILES notation for 1-phenylpropyl (E)-but-2-enoate?
The canonical SMILES for 1-phenylpropyl (E)-but-2-enoate is C/C=C/C(=O)OC(CC)c1ccccc1.
What is the InChIKey of 1-phenylpropyl (E)-but-2-enoate?
The InChIKey is GFTULPBUDRQNMI-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+.
What are the key properties of 1-phenylpropyl (E)-but-2-enoate?
1-phenylpropyl (E)-but-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl (E)-but-2-enoate is sourced from PubChem (CID 22706710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).