3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid

C13H18O4 — CID 163051387

IUPAC3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CC(C)(C)C)c1O
InChIInChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyODJRIOFBYCGUKP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.69
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid

3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid (PubChem CID 163051387) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
PubChem CID163051387
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CC(C)(C)C)c1O
InChIInChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyODJRIOFBYCGUKP-UHFFFAOYSA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 117453460
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
3-(bromomethyl)-4-chloro-5-methoxybenzoic acid
CID 90419079
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
CID 53327965
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
2-ethyl-6-methoxy-4-methylphenol
CID 23597037
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid (CID 163051387) is 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(CC(C)(C)C)c1O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid?
The InChIKey is ODJRIOFBYCGUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid?
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid is sourced from PubChem (CID 163051387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).