4-(but-3-enoxymethyl)-3-chlorobenzoic acid

C12H13ClO3 — CID 102670104

IUPAC4-(but-3-enoxymethyl)-3-chlorobenzoic acid
SMILESC=CCCOCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-2-3-6-16-8-10-5-4-9(12(14)15)7-11(10)13/h2,4-5,7H,1,3,6,8H2,(H,14,15)
InChIKeyVZXNIDBRDAYXPY-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.13
Rot. Bonds6

About 4-(but-3-enoxymethyl)-3-chlorobenzoic acid

4-(but-3-enoxymethyl)-3-chlorobenzoic acid (PubChem CID 102670104) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-(but-3-enoxymethyl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(but-3-enoxymethyl)-3-chlorobenzoic acid
PubChem CID102670104
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name4-(but-3-enoxymethyl)-3-chlorobenzoic acid
SMILESC=CCCOCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-2-3-6-16-8-10-5-4-9(12(14)15)7-11(10)13/h2,4-5,7H,1,3,6,8H2,(H,14,15)
InChIKeyVZXNIDBRDAYXPY-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
CID 102670177
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
2-(but-3-enoxymethyl)-4-fluorobenzoic acid
CID 107908390
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 102670098
4-(3-aminopropoxymethyl)-3-chlorobenzamide
CID 102668854
4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
CID 113465867
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enoxymethyl)-3-chlorobenzoic acid?
The IUPAC name of 4-(but-3-enoxymethyl)-3-chlorobenzoic acid (CID 102670104) is 4-(but-3-enoxymethyl)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(but-3-enoxymethyl)-3-chlorobenzoic acid?
The canonical SMILES for 4-(but-3-enoxymethyl)-3-chlorobenzoic acid is C=CCCOCc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-(but-3-enoxymethyl)-3-chlorobenzoic acid?
The InChIKey is VZXNIDBRDAYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-3-6-16-8-10-5-4-9(12(14)15)7-11(10)13/h2,4-5,7H,1,3,6,8H2,(H,14,15).
What are the key properties of 4-(but-3-enoxymethyl)-3-chlorobenzoic acid?
4-(but-3-enoxymethyl)-3-chlorobenzoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enoxymethyl)-3-chlorobenzoic acid is sourced from PubChem (CID 102670104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).