3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid

C16H18O7 — CID 173422535

IUPAC3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CCCOCCCc1ccoc1C(=O)O
InChIInChI=1S/C16H18O7/c17-15(18)13-11(5-9-22-13)3-1-7-21-8-2-4-12-6-10-23-14(12)16(19)20/h5-6,9-10H,1-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyNCJWZRUPRRMORB-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.85
Rot. Bonds10

About 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid

3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid (PubChem CID 173422535) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid
PubChem CID173422535
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CCCOCCCc1ccoc1C(=O)O
InChIInChI=1S/C16H18O7/c17-15(18)13-11(5-9-22-13)3-1-7-21-8-2-4-12-6-10-23-14(12)16(19)20/h5-6,9-10H,1-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyNCJWZRUPRRMORB-UHFFFAOYSA-N
XLogP2.85
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940
3-[(cyclopentyloxyamino)methyl]furan-2-carboxylic acid
CID 103262102
3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61345549
3-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103251695
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid
CID 43153171
3-(cyclohexyloxymethyl)furan-2-carboxylic acid
CID 43153123
3-(but-2-enoxymethyl)furan-2-carboxylic acid
CID 76938194
3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153189
3-[[2-ethoxyethyl(ethyl)amino]methyl]furan-2-carboxylic acid
CID 63698086

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid?
The IUPAC name of 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid (CID 173422535) is 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid is O=C(O)c1occc1CCCOCCCc1ccoc1C(=O)O.
What is the InChIKey of 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid?
The InChIKey is NCJWZRUPRRMORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c17-15(18)13-11(5-9-22-13)3-1-7-21-8-2-4-12-6-10-23-14(12)16(19)20/h5-6,9-10H,1-4,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid?
3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid is sourced from PubChem (CID 173422535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).