3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid

C15H20O4 — CID 82045596

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H20O4/c1-10(2)7-12(9-15(16)17)11-3-4-13-14(8-11)19-6-5-18-13/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,16,17)
InChIKeyWLIDGONNWLATIG-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.06
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid (PubChem CID 82045596) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
PubChem CID82045596
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H20O4/c1-10(2)7-12(9-15(16)17)11-3-4-13-14(8-11)19-6-5-18-13/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,16,17)
InChIKeyWLIDGONNWLATIG-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
CID 83841501
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid (CID 82045596) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid is CC(C)CC(CC(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid?
The InChIKey is WLIDGONNWLATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(2)7-12(9-15(16)17)11-3-4-13-14(8-11)19-6-5-18-13/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid is sourced from PubChem (CID 82045596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).