3-methoxy-4-propan-2-ylbenzoic acid

C11H14O3 — CID 20750185

IUPAC3-methoxy-4-propan-2-ylbenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(C)C
InChIInChI=1S/C11H14O3/c1-7(2)9-5-4-8(11(12)13)6-10(9)14-3/h4-7H,1-3H3,(H,12,13)
InChIKeyVXVVGKRRQNSMLE-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.52
Rot. Bonds3

About 3-methoxy-4-propan-2-ylbenzoic acid

3-methoxy-4-propan-2-ylbenzoic acid (PubChem CID 20750185) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-methoxy-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-propan-2-ylbenzoic acid
PubChem CID20750185
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-methoxy-4-propan-2-ylbenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(C)C
InChIInChI=1S/C11H14O3/c1-7(2)9-5-4-8(11(12)13)6-10(9)14-3/h4-7H,1-3H3,(H,12,13)
InChIKeyVXVVGKRRQNSMLE-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
2-(3-methoxy-4-propan-2-ylphenyl)propan-2-ol
CID 58551068
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
3-methoxy-N-(3-methyloxetan-3-yl)-4-propan-2-ylbenzamide
CID 178124951
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-methoxy-4-propan-2-ylbenzoic acid (CID 20750185) is 3-methoxy-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-methoxy-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-methoxy-4-propan-2-ylbenzoic acid is COc1cc(C(=O)O)ccc1C(C)C.
What is the InChIKey of 3-methoxy-4-propan-2-ylbenzoic acid?
The InChIKey is VXVVGKRRQNSMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)9-5-4-8(11(12)13)6-10(9)14-3/h4-7H,1-3H3,(H,12,13).
What are the key properties of 3-methoxy-4-propan-2-ylbenzoic acid?
3-methoxy-4-propan-2-ylbenzoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 20750185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).