3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid

C12H14O4 — CID 61379741

IUPAC3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
SMILESC=C(C)COc1c(OC)cccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-8(2)7-16-11-9(12(13)14)5-4-6-10(11)15-3/h4-6H,1,7H2,2-3H3,(H,13,14)
InChIKeyIKLNIKRGMVQVDF-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.35
Rot. Bonds5

About 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid

3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid (PubChem CID 61379741) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
PubChem CID61379741
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
SMILESC=C(C)COc1c(OC)cccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-8(2)7-16-11-9(12(13)14)5-4-6-10(11)15-3/h4-6H,1,7H2,2-3H3,(H,13,14)
InChIKeyIKLNIKRGMVQVDF-UHFFFAOYSA-N
XLogP2.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.35
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-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43471761
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43471767
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
3-methoxy-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61379229
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid?
The IUPAC name of 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid (CID 61379741) is 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid?
The canonical SMILES for 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid is C=C(C)COc1c(OC)cccc1C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid?
The InChIKey is IKLNIKRGMVQVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(2)7-16-11-9(12(13)14)5-4-6-10(11)15-3/h4-6H,1,7H2,2-3H3,(H,13,14).
What are the key properties of 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid?
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid is sourced from PubChem (CID 61379741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).