2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid

C13H11ClO2 — CID 141165110

IUPAC2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid
SMILESC=C/C=C(\Cl)c1cc(C=C)ccc1C(=O)O
InChIInChI=1S/C13H11ClO2/c1-3-5-12(14)11-8-9(4-2)6-7-10(11)13(15)16/h3-8H,1-2H2,(H,15,16)/b12-5-
InChIKeyRUTFYJNNUFZJJU-XGICHPGQSA-N
MW234.68 g/mol
LogP3.79
Rot. Bonds4

About 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid

2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid (PubChem CID 141165110) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid.

Molecular Properties

Compound Name2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid
PubChem CID141165110
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Name2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid
SMILESC=C/C=C(\Cl)c1cc(C=C)ccc1C(=O)O
InChIInChI=1S/C13H11ClO2/c1-3-5-12(14)11-8-9(4-2)6-7-10(11)13(15)16/h3-8H,1-2H2,(H,15,16)/b12-5-
InChIKeyRUTFYJNNUFZJJU-XGICHPGQSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethenylphthalic acid
CID 90982643
4-ethenylphthalic acid;sulfuric acid
CID 175295961
2-[(2-carboxy-5-ethenylphenyl)methyl]-4-ethenylbenzoic acid
CID 54324014
4-ethenyl-2-methylbenzoic acid;oxirane
CID 175584367
4-ethenyl-2-octadecylbenzoic acid
CID 67535409
1-(5-ethenyl-2-methylphenyl)ethanone
CID 143958265
2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
4-ethenylbenzoic acid;silver
CID 58108047
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
4-ethenyl-2-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 69404218
4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid
CID 175435134
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid?
The IUPAC name of 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid (CID 141165110) is 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid.
What is the SMILES notation for 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid?
The canonical SMILES for 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid is C=C/C=C(\Cl)c1cc(C=C)ccc1C(=O)O.
What is the InChIKey of 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid?
The InChIKey is RUTFYJNNUFZJJU-XGICHPGQSA-N. The full InChI is InChI=1S/C13H11ClO2/c1-3-5-12(14)11-8-9(4-2)6-7-10(11)13(15)16/h3-8H,1-2H2,(H,15,16)/b12-5-.
What are the key properties of 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid?
2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid has a molecular weight of 234.68 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid is sourced from PubChem (CID 141165110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).