4-(1-hydroxypropyl)-3-methylphthalic acid

C12H14O5 — CID 91002500

IUPAC4-(1-hydroxypropyl)-3-methylphthalic acid
SMILESCCC(O)c1ccc(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C12H14O5/c1-3-9(13)7-4-5-8(11(14)15)10(6(7)2)12(16)17/h4-5,9,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJZIBGXMQOZOYOZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.83
Rot. Bonds4

About 4-(1-hydroxypropyl)-3-methylphthalic acid

4-(1-hydroxypropyl)-3-methylphthalic acid (PubChem CID 91002500) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(1-hydroxypropyl)-3-methylphthalic acid.

Molecular Properties

Compound Name4-(1-hydroxypropyl)-3-methylphthalic acid
PubChem CID91002500
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(1-hydroxypropyl)-3-methylphthalic acid
SMILESCCC(O)c1ccc(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C12H14O5/c1-3-9(13)7-4-5-8(11(14)15)10(6(7)2)12(16)17/h4-5,9,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJZIBGXMQOZOYOZ-UHFFFAOYSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-butan-2-yl-3-heptylphthalic acid
CID 69471939
4-heptadecyl-3-methylphthalic acid
CID 69470655
5-(1-hydroxypropyl)-4-methylthiophene-3-carboxylic acid
CID 141422274
2,3-dimethylterephthalic acid
CID 158313107
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
3-(1-hydroxypropyl)-2-sulfamoylbenzoic acid
CID 69458297
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 150528569
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropyl)-3-methylphthalic acid?
The IUPAC name of 4-(1-hydroxypropyl)-3-methylphthalic acid (CID 91002500) is 4-(1-hydroxypropyl)-3-methylphthalic acid.
What is the SMILES notation for 4-(1-hydroxypropyl)-3-methylphthalic acid?
The canonical SMILES for 4-(1-hydroxypropyl)-3-methylphthalic acid is CCC(O)c1ccc(C(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 4-(1-hydroxypropyl)-3-methylphthalic acid?
The InChIKey is JZIBGXMQOZOYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-9(13)7-4-5-8(11(14)15)10(6(7)2)12(16)17/h4-5,9,13H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(1-hydroxypropyl)-3-methylphthalic acid?
4-(1-hydroxypropyl)-3-methylphthalic acid has a molecular weight of 238.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropyl)-3-methylphthalic acid is sourced from PubChem (CID 91002500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).