4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid

C13H16O4 — CID 60693202

IUPAC4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)c(OCC=C(C)C)c1
InChIInChI=1S/C13H16O4/c1-9(2)6-7-17-12-8-10(16-3)4-5-11(12)13(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyOIDXGQGJEVQTHJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.74
Rot. Bonds5

About 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid

4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid (PubChem CID 60693202) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid
PubChem CID60693202
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)c(OCC=C(C)C)c1
InChIInChI=1S/C13H16O4/c1-9(2)6-7-17-12-8-10(16-3)4-5-11(12)13(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyOIDXGQGJEVQTHJ-UHFFFAOYSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(2-bromoprop-2-enoxy)-4-methoxybenzoic acid
CID 61379603
[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 61268524
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
N-[[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056468
2-(2-anilino-2-oxoethoxy)-4-methoxybenzoic acid
CID 45418219
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid?
The IUPAC name of 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid (CID 60693202) is 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid?
The canonical SMILES for 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid is COc1ccc(C(=O)O)c(OCC=C(C)C)c1.
What is the InChIKey of 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid?
The InChIKey is OIDXGQGJEVQTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)6-7-17-12-8-10(16-3)4-5-11(12)13(14)15/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid?
4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid is sourced from PubChem (CID 60693202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).