3-(1,3-benzodioxol-4-yl)octanoic acid

C15H20O4 — CID 54473866

IUPAC3-(1,3-benzodioxol-4-yl)octanoic acid
SMILESCCCCCC(CC(=O)O)c1cccc2c1OCO2
InChIInChI=1S/C15H20O4/c1-2-3-4-6-11(9-14(16)17)12-7-5-8-13-15(12)19-10-18-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,16,17)
InChIKeyXKENWPJXNILFGR-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.55
Rot. Bonds7

About 3-(1,3-benzodioxol-4-yl)octanoic acid

3-(1,3-benzodioxol-4-yl)octanoic acid (PubChem CID 54473866) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)octanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)octanoic acid
PubChem CID54473866
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(1,3-benzodioxol-4-yl)octanoic acid
SMILESCCCCCC(CC(=O)O)c1cccc2c1OCO2
InChIInChI=1S/C15H20O4/c1-2-3-4-6-11(9-14(16)17)12-7-5-8-13-15(12)19-10-18-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,16,17)
InChIKeyXKENWPJXNILFGR-UHFFFAOYSA-N
XLogP3.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 15295098
(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 54260913
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
CID 139684161
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
CID 139706326
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
CID 139706244
N-octan-2-yl-1,3-benzodioxole-4-carboxamide
CID 55859305
4-(1,3-benzodioxol-4-yl)-N-(1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)hexadecanamide
CID 91477676
sodium 3-(1,3-benzodioxol-4-yl)octanoyl-[2-tert-butyl-5-[3-(3-carboxypropanoyloxy)propyl]phenyl]azanide
CID 139706263
1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
CID 54373433
4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one
CID 83911896

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)octanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)octanoic acid (CID 54473866) is 3-(1,3-benzodioxol-4-yl)octanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)octanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)octanoic acid is CCCCCC(CC(=O)O)c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)octanoic acid?
The InChIKey is XKENWPJXNILFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-4-6-11(9-14(16)17)12-7-5-8-13-15(12)19-10-18-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-4-yl)octanoic acid?
3-(1,3-benzodioxol-4-yl)octanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)octanoic acid is sourced from PubChem (CID 54473866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).