benzyl (E)-but-2-enoate

C11H12O2 — CID 5356259

IUPACbenzyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+
InChIKeyNCPTYZLUYHXITE-QHHAFSJGSA-N
MW176.21 g/mol
LogP2.31
Rot. Bonds3

About benzyl (E)-but-2-enoate

benzyl (E)-but-2-enoate (PubChem CID 5356259) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is benzyl (E)-but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-but-2-enoate
PubChem CID5356259
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namebenzyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+
InChIKeyNCPTYZLUYHXITE-QHHAFSJGSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.31
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

benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
2-phenylethyl (E)-but-2-enoate
CID 5354304
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
CID 7981070
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl hex-2-enoate
CID 3828590
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-but-2-enoate?
The IUPAC name of benzyl (E)-but-2-enoate (CID 5356259) is benzyl (E)-but-2-enoate.
What is the SMILES notation for benzyl (E)-but-2-enoate?
The canonical SMILES for benzyl (E)-but-2-enoate is C/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-but-2-enoate?
The InChIKey is NCPTYZLUYHXITE-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+.
What are the key properties of benzyl (E)-but-2-enoate?
benzyl (E)-but-2-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-but-2-enoate is sourced from PubChem (CID 5356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).