phenyl (E)-4-methoxybut-2-enoate

C11H12O3 — CID 174589073

IUPACphenyl (E)-4-methoxybut-2-enoate
SMILESCOC/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C11H12O3/c1-13-9-5-8-11(12)14-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeyKVYVFFATRVMWDI-VMPITWQZSA-N
MW192.21 g/mol
LogP1.79
Rot. Bonds4

About phenyl (E)-4-methoxybut-2-enoate

phenyl (E)-4-methoxybut-2-enoate (PubChem CID 174589073) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is phenyl (E)-4-methoxybut-2-enoate.

Molecular Properties

Compound Namephenyl (E)-4-methoxybut-2-enoate
PubChem CID174589073
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namephenyl (E)-4-methoxybut-2-enoate
SMILESCOC/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C11H12O3/c1-13-9-5-8-11(12)14-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeyKVYVFFATRVMWDI-VMPITWQZSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 142315513
24-oxo-24-phenoxytetracos-22-enoic acid
CID 139682772
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
CID 139635825
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-4-methoxybut-2-enoate?
The IUPAC name of phenyl (E)-4-methoxybut-2-enoate (CID 174589073) is phenyl (E)-4-methoxybut-2-enoate.
What is the SMILES notation for phenyl (E)-4-methoxybut-2-enoate?
The canonical SMILES for phenyl (E)-4-methoxybut-2-enoate is COC/C=C/C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (E)-4-methoxybut-2-enoate?
The InChIKey is KVYVFFATRVMWDI-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12O3/c1-13-9-5-8-11(12)14-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+.
What are the key properties of phenyl (E)-4-methoxybut-2-enoate?
phenyl (E)-4-methoxybut-2-enoate has a molecular weight of 192.21 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-4-methoxybut-2-enoate is sourced from PubChem (CID 174589073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).