2-benzylbut-3-enoic acid;hydrochloride

C11H13ClO2 — CID 67865734

IUPAC2-benzylbut-3-enoic acid;hydrochloride
SMILESC=CC(Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C11H12O2.ClH/c1-2-10(11(12)13)8-9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,12,13);1H
InChIKeyKBYSHOIHYKOHQZ-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.54
Rot. Bonds4

About 2-benzylbut-3-enoic acid;hydrochloride

2-benzylbut-3-enoic acid;hydrochloride (PubChem CID 67865734) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-benzylbut-3-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-benzylbut-3-enoic acid;hydrochloride
PubChem CID67865734
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-benzylbut-3-enoic acid;hydrochloride
SMILESC=CC(Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C11H12O2.ClH/c1-2-10(11(12)13)8-9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,12,13);1H
InChIKeyKBYSHOIHYKOHQZ-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzylbut-3-enoyl chloride
CID 11287032
(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid
CID 146517373
(Z)-2-benzylpent-3-enoic acid
CID 67132273
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene
CID 166944692
(3R)-3-benzylpent-4-enoic acid
CID 124641906
2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid
CID 77464052
2-benzyl-3-sulfonylpropanoic acid;guanidine
CID 86751649
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
(E)-2-ethenyl-5-phenylpent-4-enoic acid
CID 101258339
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777

Frequently Asked Questions

What is the IUPAC name of 2-benzylbut-3-enoic acid;hydrochloride?
The IUPAC name of 2-benzylbut-3-enoic acid;hydrochloride (CID 67865734) is 2-benzylbut-3-enoic acid;hydrochloride.
What is the SMILES notation for 2-benzylbut-3-enoic acid;hydrochloride?
The canonical SMILES for 2-benzylbut-3-enoic acid;hydrochloride is C=CC(Cc1ccccc1)C(=O)O.Cl.
What is the InChIKey of 2-benzylbut-3-enoic acid;hydrochloride?
The InChIKey is KBYSHOIHYKOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.ClH/c1-2-10(11(12)13)8-9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,12,13);1H.
What are the key properties of 2-benzylbut-3-enoic acid;hydrochloride?
2-benzylbut-3-enoic acid;hydrochloride has a molecular weight of 212.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbut-3-enoic acid;hydrochloride is sourced from PubChem (CID 67865734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).