3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid

C14H18O4 — CID 117378854

IUPAC3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)c2c(c1C)OCCO2
InChIInChI=1S/C14H18O4/c1-8-6-11(7-9(2)14(15)16)13-12(10(8)3)17-4-5-18-13/h6,9H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyQNCVEDICIBFYJP-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.34
Rot. Bonds3

About 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid

3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid (PubChem CID 117378854) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
PubChem CID117378854
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)c2c(c1C)OCCO2
InChIInChI=1S/C14H18O4/c1-8-6-11(7-9(2)14(15)16)13-12(10(8)3)17-4-5-18-13/h6,9H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyQNCVEDICIBFYJP-UHFFFAOYSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117284629
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
O-[(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117298625
3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84801780
2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
(6,7-dimethyl-1,3-benzodioxol-4-yl)methanol
CID 117278326
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid (CID 117378854) is 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid is Cc1cc(CC(C)C(=O)O)c2c(c1C)OCCO2.
What is the InChIKey of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
The InChIKey is QNCVEDICIBFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-6-11(7-9(2)14(15)16)13-12(10(8)3)17-4-5-18-13/h6,9H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid?
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117378854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).