2-benzylbut-3-enoyl chloride

C11H11ClO — CID 11287032

IUPAC2-benzylbut-3-enoyl chloride
SMILESC=CC(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C11H11ClO/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKeyXTXJWDFZSWKPDG-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.80
Rot. Bonds4

About 2-benzylbut-3-enoyl chloride

2-benzylbut-3-enoyl chloride (PubChem CID 11287032) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-benzylbut-3-enoyl chloride.

Molecular Properties

Compound Name2-benzylbut-3-enoyl chloride
PubChem CID11287032
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name2-benzylbut-3-enoyl chloride
SMILESC=CC(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C11H11ClO/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKeyXTXJWDFZSWKPDG-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene
CID 166944692
(3R)-3-benzylpent-4-enoic acid
CID 124641906
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(2S)-2-benzylbut-3-en-1-ol
CID 11084196
4-amino-5-phenylpent-1-en-3-one
CID 70598823
(Z)-2-benzylpent-3-enoic acid
CID 67132273
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
2-benzyl-3-oxo-4-propylheptanal
CID 173408387
trichloro(1-phenylbut-3-en-2-yl)silane
CID 21185625
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726

Frequently Asked Questions

What is the IUPAC name of 2-benzylbut-3-enoyl chloride?
The IUPAC name of 2-benzylbut-3-enoyl chloride (CID 11287032) is 2-benzylbut-3-enoyl chloride.
What is the SMILES notation for 2-benzylbut-3-enoyl chloride?
The canonical SMILES for 2-benzylbut-3-enoyl chloride is C=CC(Cc1ccccc1)C(=O)Cl.
What is the InChIKey of 2-benzylbut-3-enoyl chloride?
The InChIKey is XTXJWDFZSWKPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2.
What are the key properties of 2-benzylbut-3-enoyl chloride?
2-benzylbut-3-enoyl chloride has a molecular weight of 194.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbut-3-enoyl chloride is sourced from PubChem (CID 11287032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).