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

C13H16O4 — CID 114471317

IUPAC5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
SMILESC=C(C)CCOc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C13H16O4/c1-9(2)6-7-17-12-5-4-10(16-3)8-11(12)13(14)15/h4-5,8H,1,6-7H2,2-3H3,(H,14,15)
InChIKeyXYVHVSXRSYOKJK-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.74
Rot. Bonds6

About 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid

5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid (PubChem CID 114471317) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
PubChem CID114471317
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
SMILESC=C(C)CCOc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C13H16O4/c1-9(2)6-7-17-12-5-4-10(16-3)8-11(12)13(14)15/h4-5,8H,1,6-7H2,2-3H3,(H,14,15)
InChIKeyXYVHVSXRSYOKJK-UHFFFAOYSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-butoxy-5-methoxybenzoic acid
CID 43213162
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
4-(2-bromo-4-methoxyphenoxy)butan-2-one
CID 104708081
5-methoxy-2-(2-methylprop-2-enoxy)benzoyl fluoride
CID 177477124
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid?
The IUPAC name of 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid (CID 114471317) is 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid?
The canonical SMILES for 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid is C=C(C)CCOc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid?
The InChIKey is XYVHVSXRSYOKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)6-7-17-12-5-4-10(16-3)8-11(12)13(14)15/h4-5,8H,1,6-7H2,2-3H3,(H,14,15).
What are the key properties of 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid?
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid is sourced from PubChem (CID 114471317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).