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

C12H14O5 — CID 82049199

IUPAC3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
SMILESCCC(O)(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-2-12(15,6-11(13)14)8-3-4-9-10(5-8)17-7-16-9/h3-5,15H,2,6-7H2,1H3,(H,13,14)
InChIKeyWUXSQPBFJPMDHU-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.49
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid (PubChem CID 82049199) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
PubChem CID82049199
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
SMILESCCC(O)(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-2-12(15,6-11(13)14)8-3-4-9-10(5-8)17-7-16-9/h3-5,15H,2,6-7H2,1H3,(H,13,14)
InChIKeyWUXSQPBFJPMDHU-UHFFFAOYSA-N
XLogP1.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
CID 82049533
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
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
CID 117033515
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
CID 82050101
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid (CID 82049199) is 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid is CCC(O)(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
The InChIKey is WUXSQPBFJPMDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-12(15,6-11(13)14)8-3-4-9-10(5-8)17-7-16-9/h3-5,15H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.49, 4 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-hydroxypentanoic acid is sourced from PubChem (CID 82049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).