3-(3-hydroxybutyl)phthalic acid

C12H14O5 — CID 172943535

IUPAC3-(3-hydroxybutyl)phthalic acid
SMILESCC(O)CCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H14O5/c1-7(13)5-6-8-3-2-4-9(11(14)15)10(8)12(16)17/h2-4,7,13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVUSPHYIAFWMCFG-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.40
Rot. Bonds5

About 3-(3-hydroxybutyl)phthalic acid

3-(3-hydroxybutyl)phthalic acid (PubChem CID 172943535) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(3-hydroxybutyl)phthalic acid.

Molecular Properties

Compound Name3-(3-hydroxybutyl)phthalic acid
PubChem CID172943535
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(3-hydroxybutyl)phthalic acid
SMILESCC(O)CCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H14O5/c1-7(13)5-6-8-3-2-4-9(11(14)15)10(8)12(16)17/h2-4,7,13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVUSPHYIAFWMCFG-UHFFFAOYSA-N
XLogP1.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutyl)phthalic acid?
The IUPAC name of 3-(3-hydroxybutyl)phthalic acid (CID 172943535) is 3-(3-hydroxybutyl)phthalic acid.
What is the SMILES notation for 3-(3-hydroxybutyl)phthalic acid?
The canonical SMILES for 3-(3-hydroxybutyl)phthalic acid is CC(O)CCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(3-hydroxybutyl)phthalic acid?
The InChIKey is VUSPHYIAFWMCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(13)5-6-8-3-2-4-9(11(14)15)10(8)12(16)17/h2-4,7,13H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-hydroxybutyl)phthalic acid?
3-(3-hydroxybutyl)phthalic acid has a molecular weight of 238.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutyl)phthalic acid is sourced from PubChem (CID 172943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).