3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid

C15H18O4 — CID 117410116

IUPAC3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
SMILESCc1cc2c(c(C(CC(=O)O)C3CC3)c1C)OCO2
InChIInChI=1S/C15H18O4/c1-8-5-12-15(19-7-18-12)14(9(8)2)11(6-13(16)17)10-3-4-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeySHJJAOQJUWUSRM-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.00
Rot. Bonds4

About 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid

3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 117410116) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID117410116
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
SMILESCc1cc2c(c(C(CC(=O)O)C3CC3)c1C)OCO2
InChIInChI=1S/C15H18O4/c1-8-5-12-15(19-7-18-12)14(9(8)2)11(6-13(16)17)10-3-4-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeySHJJAOQJUWUSRM-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117454351
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
CID 117478019
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297529
3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117472011
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117478025
3-cyclohexyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82045661
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)butan-1-amine
CID 117316752
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
CID 117481088

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid (CID 117410116) is 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid is Cc1cc2c(c(C(CC(=O)O)C3CC3)c1C)OCO2.
What is the InChIKey of 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is SHJJAOQJUWUSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-5-12-15(19-7-18-12)14(9(8)2)11(6-13(16)17)10-3-4-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid?
3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 262.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 117410116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).