3-(1,3-benzodioxol-5-yloxy)pentanoic acid

C12H14O5 — CID 114990501

IUPAC3-(1,3-benzodioxol-5-yloxy)pentanoic acid
SMILESCCC(CC(=O)O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-2-8(6-12(13)14)17-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,2,6-7H2,1H3,(H,13,14)
InChIKeyLFBJQXOPEXIMHT-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.05
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yloxy)pentanoic acid

3-(1,3-benzodioxol-5-yloxy)pentanoic acid (PubChem CID 114990501) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)pentanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)pentanoic acid
PubChem CID114990501
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(1,3-benzodioxol-5-yloxy)pentanoic acid
SMILESCCC(CC(=O)O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-2-8(6-12(13)14)17-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,2,6-7H2,1H3,(H,13,14)
InChIKeyLFBJQXOPEXIMHT-UHFFFAOYSA-N
XLogP2.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
3-(1,3-benzodioxol-5-yloxy)pentanenitrile
CID 43368057
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
CID 59215024
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
N-(1,3-benzodioxol-5-yl)-2-phenoxybutanamide
CID 2932623
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-(1,3-benzodioxol-5-yloxy)-N-(2-benzylphenyl)butanamide
CID 45148281
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)pentanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)pentanoic acid (CID 114990501) is 3-(1,3-benzodioxol-5-yloxy)pentanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)pentanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)pentanoic acid is CCC(CC(=O)O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)pentanoic acid?
The InChIKey is LFBJQXOPEXIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-8(6-12(13)14)17-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)pentanoic acid?
3-(1,3-benzodioxol-5-yloxy)pentanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)pentanoic acid is sourced from PubChem (CID 114990501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).