6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid

C14H18O7 — CID 103179970

IUPAC6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
SMILESCOCCCOCCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C14H18O7/c1-17-3-2-4-18-5-6-19-11-8-13-12(20-9-21-13)7-10(11)14(15)16/h7-8H,2-6,9H2,1H3,(H,15,16)
InChIKeyAYJMEQOVEOHLBU-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.55
Rot. Bonds9

About 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid

6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 103179970) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
PubChem CID103179970
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
SMILESCOCCCOCCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C14H18O7/c1-17-3-2-4-18-5-6-19-11-8-13-12(20-9-21-13)7-10(11)14(15)16/h7-8H,2-6,9H2,1H3,(H,15,16)
InChIKeyAYJMEQOVEOHLBU-UHFFFAOYSA-N
XLogP1.55
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
6-[3-(2-methoxyethoxy)propoxy]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103400876
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid (CID 103179970) is 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid is COCCCOCCOc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is AYJMEQOVEOHLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-17-3-2-4-18-5-6-19-11-8-13-12(20-9-21-13)7-10(11)14(15)16/h7-8H,2-6,9H2,1H3,(H,15,16).
What are the key properties of 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid?
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 103179970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).