2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid

C14H18O4 — CID 117378866

IUPAC2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(Cc1cc2c(cc1C(C)C)OCO2)C(=O)O
InChIInChI=1S/C14H18O4/c1-8(2)11-6-13-12(17-7-18-13)5-10(11)4-9(3)14(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)
InChIKeyBCUXWUSPIOJBPT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.80
Rot. Bonds4

About 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid

2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117378866) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117378866
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(Cc1cc2c(cc1C(C)C)OCO2)C(=O)O
InChIInChI=1S/C14H18O4/c1-8(2)11-6-13-12(17-7-18-13)5-10(11)4-9(3)14(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)
InChIKeyBCUXWUSPIOJBPT-UHFFFAOYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117383604
3-(2,4-difluoro-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117357572
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid (CID 117378866) is 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid is CC(Cc1cc2c(cc1C(C)C)OCO2)C(=O)O.
What is the InChIKey of 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is BCUXWUSPIOJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)11-6-13-12(17-7-18-13)5-10(11)4-9(3)14(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117378866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).