[(E)-but-2-enyl] benzoate

C11H12O2 — CID 5352600

IUPAC[(E)-but-2-enyl] benzoate
SMILESC/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-8H,9H2,1H3/b3-2+
InChIKeyQYOVCBKZFRCMCG-NSCUHMNNSA-N
MW176.21 g/mol
LogP2.42
Rot. Bonds3

About [(E)-but-2-enyl] benzoate

[(E)-but-2-enyl] benzoate (PubChem CID 5352600) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is [(E)-but-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] benzoate
PubChem CID5352600
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name[(E)-but-2-enyl] benzoate
SMILESC/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-8H,9H2,1H3/b3-2+
InChIKeyQYOVCBKZFRCMCG-NSCUHMNNSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
but-2-enyl 3-iodobenzoate
CID 76855292
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] benzoate?
The IUPAC name of [(E)-but-2-enyl] benzoate (CID 5352600) is [(E)-but-2-enyl] benzoate.
What is the SMILES notation for [(E)-but-2-enyl] benzoate?
The canonical SMILES for [(E)-but-2-enyl] benzoate is C/C=C/COC(=O)c1ccccc1.
What is the InChIKey of [(E)-but-2-enyl] benzoate?
The InChIKey is QYOVCBKZFRCMCG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-8H,9H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] benzoate?
[(E)-but-2-enyl] benzoate has a molecular weight of 176.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] benzoate is sourced from PubChem (CID 5352600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).