4-but-3-en-1-ynylbenzoic acid

C11H8O2 — CID 129168018

IUPAC4-but-3-en-1-ynylbenzoic acid
SMILESC=CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H8O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1H2,(H,12,13)
InChIKeyBJXWOPAPOPZUSN-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.92
Rot. Bonds1

About 4-but-3-en-1-ynylbenzoic acid

4-but-3-en-1-ynylbenzoic acid (PubChem CID 129168018) has the molecular formula C11H8O2 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-but-3-en-1-ynylbenzoic acid.

Molecular Properties

Compound Name4-but-3-en-1-ynylbenzoic acid
PubChem CID129168018
Molecular FormulaC11H8O2
Molecular Weight172.18 g/mol
Exact Mass172.05
IUPAC Name4-but-3-en-1-ynylbenzoic acid
SMILESC=CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H8O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1H2,(H,12,13)
InChIKeyBJXWOPAPOPZUSN-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyliminoprop-1-ynyl)benzoic acid
CID 144768572
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-but-3-en-1-ynylphenol
CID 71362981
N-(4-but-3-en-1-ynylphenyl)acetamide
CID 129168010
4-[(E)-5-fluoropent-3-en-1-ynyl]benzoic acid
CID 71303037
bis(prop-1-ene);terephthalic acid
CID 159254525
4-ethynylbenzoic acid;hydrochloride
CID 87425407
ethene;terephthalic acid
CID 18755810
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
terephthalic acid
CID 160582437
ethene;prop-1-ene;terephthalic acid
CID 70629697

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-1-ynylbenzoic acid?
The IUPAC name of 4-but-3-en-1-ynylbenzoic acid (CID 129168018) is 4-but-3-en-1-ynylbenzoic acid.
What is the SMILES notation for 4-but-3-en-1-ynylbenzoic acid?
The canonical SMILES for 4-but-3-en-1-ynylbenzoic acid is C=CC#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-but-3-en-1-ynylbenzoic acid?
The InChIKey is BJXWOPAPOPZUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1H2,(H,12,13).
What are the key properties of 4-but-3-en-1-ynylbenzoic acid?
4-but-3-en-1-ynylbenzoic acid has a molecular weight of 172.18 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-1-ynylbenzoic acid is sourced from PubChem (CID 129168018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).