3-methoxy-4-(propan-2-yloxymethyl)benzoic acid

C12H16O4 — CID 117219897

IUPAC3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1COC(C)C
InChIInChI=1S/C12H16O4/c1-8(2)16-7-10-5-4-9(12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyJOJHLRWMRRFKFM-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.32
Rot. Bonds5

About 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid

3-methoxy-4-(propan-2-yloxymethyl)benzoic acid (PubChem CID 117219897) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
PubChem CID117219897
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1COC(C)C
InChIInChI=1S/C12H16O4/c1-8(2)16-7-10-5-4-9(12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyJOJHLRWMRRFKFM-UHFFFAOYSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid (CID 117219897) is 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid is COc1cc(C(=O)O)ccc1COC(C)C.
What is the InChIKey of 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid?
The InChIKey is JOJHLRWMRRFKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)16-7-10-5-4-9(12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid?
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(propan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 117219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).