methyl (E)-3-phenylbut-2-enoate

C11H12O2 — CID 5354835

IUPACmethyl (E)-3-phenylbut-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccccc1
InChIInChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8+
InChIKeyTYXHBFGDAZRKNT-CMDGGOBGSA-N
MW176.21 g/mol
LogP2.26
Rot. Bonds2

About methyl (E)-3-phenylbut-2-enoate

methyl (E)-3-phenylbut-2-enoate (PubChem CID 5354835) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl (E)-3-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-phenylbut-2-enoate
PubChem CID5354835
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl (E)-3-phenylbut-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccccc1
InChIInChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8+
InChIKeyTYXHBFGDAZRKNT-CMDGGOBGSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.26
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

methyl 3-pyridin-4-ylbut-2-enoate
CID 134690655
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
4-phenylpent-3-en-2-one
CID 594380
methyl (E)-3-(2-hydroxyphenyl)but-2-enoate
CID 59078190
ethane;4-phenylpent-3-en-2-one
CID 123324566
methyl (Z)-3-phenyl-3-trimethylstannylprop-2-enoate
CID 10663790
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
3-phenylbut-2-enoate
CID 6995278
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-phenylbut-2-enoate?
The IUPAC name of methyl (E)-3-phenylbut-2-enoate (CID 5354835) is methyl (E)-3-phenylbut-2-enoate.
What is the SMILES notation for methyl (E)-3-phenylbut-2-enoate?
The canonical SMILES for methyl (E)-3-phenylbut-2-enoate is COC(=O)/C=C(\C)c1ccccc1.
What is the InChIKey of methyl (E)-3-phenylbut-2-enoate?
The InChIKey is TYXHBFGDAZRKNT-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8+.
What are the key properties of methyl (E)-3-phenylbut-2-enoate?
methyl (E)-3-phenylbut-2-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-phenylbut-2-enoate is sourced from PubChem (CID 5354835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).