3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid

C13H16O5 — CID 82049533

IUPAC3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
SMILESCCCC(O)(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O5/c1-2-5-13(16,7-12(14)15)9-3-4-10-11(6-9)18-8-17-10/h3-4,6,16H,2,5,7-8H2,1H3,(H,14,15)
InChIKeyOSLRRTYLWGZIGY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.88
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid

3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid (PubChem CID 82049533) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
PubChem CID82049533
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
SMILESCCCC(O)(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O5/c1-2-5-13(16,7-12(14)15)9-3-4-10-11(6-9)18-8-17-10/h3-4,6,16H,2,5,7-8H2,1H3,(H,14,15)
InChIKeyOSLRRTYLWGZIGY-UHFFFAOYSA-N
XLogP1.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
CID 117033515
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid (CID 82049533) is 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid is CCCC(O)(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid?
The InChIKey is OSLRRTYLWGZIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-5-13(16,7-12(14)15)9-3-4-10-11(6-9)18-8-17-10/h3-4,6,16H,2,5,7-8H2,1H3,(H,14,15).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid?
3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid is sourced from PubChem (CID 82049533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).