6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid

C14H18O5 — CID 55012908

IUPAC6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCC(C)(C)CCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C14H18O5/c1-14(2,3)4-5-17-10-7-12-11(18-8-19-12)6-9(10)13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBSHYWVJVEIQPCC-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.93
Rot. Bonds4

About 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid

6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 55012908) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID55012908
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCC(C)(C)CCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C14H18O5/c1-14(2,3)4-5-17-10-7-12-11(18-8-19-12)6-9(10)13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBSHYWVJVEIQPCC-UHFFFAOYSA-N
XLogP2.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine
CID 55012635
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid (CID 55012908) is 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid is CC(C)(C)CCOc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is BSHYWVJVEIQPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2,3)4-5-17-10-7-12-11(18-8-19-12)6-9(10)13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid?
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 55012908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).