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

C12H14O5 — CID 82084023

IUPAC5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c13-9(6-12(14)15)3-1-8-2-4-10-11(5-8)17-7-16-10/h2,4-5,9,13H,1,3,6-7H2,(H,14,15)
InChIKeyFWIGKCMTBFOJQO-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.18
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid (PubChem CID 82084023) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
PubChem CID82084023
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
SMILESO=C(O)CC(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c13-9(6-12(14)15)3-1-8-2-4-10-11(5-8)17-7-16-10/h2,4-5,9,13H,1,3,6-7H2,(H,14,15)
InChIKeyFWIGKCMTBFOJQO-UHFFFAOYSA-N
XLogP1.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol
CID 178114075
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid (CID 82084023) is 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid is O=C(O)CC(O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
The InChIKey is FWIGKCMTBFOJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-9(6-12(14)15)3-1-8-2-4-10-11(5-8)17-7-16-10/h2,4-5,9,13H,1,3,6-7H2,(H,14,15).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid?
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid is sourced from PubChem (CID 82084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).