[(1R)-1-phenylbut-3-enyl] prop-2-enoate

C13H14O2 — CID 11195026

IUPAC[(1R)-1-phenylbut-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-8-12(15-13(14)4-2)11-9-6-5-7-10-11/h3-7,9-10,12H,1-2,8H2/t12-/m1/s1
InChIKeyMFTKUQUWOPHFNJ-GFCCVEGCSA-N
MW202.25 g/mol
LogP3.03
Rot. Bonds5

About [(1R)-1-phenylbut-3-enyl] prop-2-enoate

[(1R)-1-phenylbut-3-enyl] prop-2-enoate (PubChem CID 11195026) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is [(1R)-1-phenylbut-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-phenylbut-3-enyl] prop-2-enoate
PubChem CID11195026
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name[(1R)-1-phenylbut-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-8-12(15-13(14)4-2)11-9-6-5-7-10-11/h3-7,9-10,12H,1-2,8H2/t12-/m1/s1
InChIKeyMFTKUQUWOPHFNJ-GFCCVEGCSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
1-phenylbut-3-enyl carbamate
CID 126509930
(2-ethenoxy-1-phenylethyl) prop-2-enoate
CID 150761582
[(1R)-1-naphthalen-2-ylbut-3-enyl] prop-2-enoate
CID 67366945
[(1R,2S,3S)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 135009042
[(1S,2R,3R)-1,2-dihydroxy-1-phenylhex-5-en-3-yl] prop-2-enoate
CID 134855892
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
1-phenylethyl prop-2-enoate
CID 175321764
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate
CID 58091840
[(2S)-1-phenylmethoxypent-4-en-2-yl] prop-2-enoate
CID 10514563

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylbut-3-enyl] prop-2-enoate?
The IUPAC name of [(1R)-1-phenylbut-3-enyl] prop-2-enoate (CID 11195026) is [(1R)-1-phenylbut-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R)-1-phenylbut-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R)-1-phenylbut-3-enyl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylbut-3-enyl] prop-2-enoate?
The InChIKey is MFTKUQUWOPHFNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-8-12(15-13(14)4-2)11-9-6-5-7-10-11/h3-7,9-10,12H,1-2,8H2/t12-/m1/s1.
What are the key properties of [(1R)-1-phenylbut-3-enyl] prop-2-enoate?
[(1R)-1-phenylbut-3-enyl] prop-2-enoate has a molecular weight of 202.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylbut-3-enyl] prop-2-enoate is sourced from PubChem (CID 11195026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).