5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid

C12H18O5 — CID 112586962

IUPAC5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
SMILESCC(C)(C)OCCOCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H18O5/c1-12(2,3)16-7-6-15-8-9-4-5-10(17-9)11(13)14/h4-5H,6-8H2,1-3H3,(H,13,14)
InChIKeyITPMBBNLILACSB-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.31
Rot. Bonds6

About 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid

5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid (PubChem CID 112586962) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
PubChem CID112586962
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
SMILESCC(C)(C)OCCOCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H18O5/c1-12(2,3)16-7-6-15-8-9-4-5-10(17-9)11(13)14/h4-5H,6-8H2,1-3H3,(H,13,14)
InChIKeyITPMBBNLILACSB-UHFFFAOYSA-N
XLogP2.31
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(3-methylbutoxymethyl)furan-2-carboxylic acid
CID 4739201
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
5-(2-methylbutan-2-yloxymethyl)furan-2-carboxylic acid
CID 43126906
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 112586972
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]acetohydrazide
CID 105351577
5-(1,1,1-trifluoropropan-2-yloxymethyl)furan-2-carboxylic acid
CID 66275403
5-(2-carboxypropanoyloxymethyl)furan-2-carboxylic acid
CID 165389443
5-[(2-fluorophenyl)methoxymethyl]furan-2-carboxylic acid
CID 63933619
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid (CID 112586962) is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid is CC(C)(C)OCCOCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid?
The InChIKey is ITPMBBNLILACSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,3)16-7-6-15-8-9-4-5-10(17-9)11(13)14/h4-5H,6-8H2,1-3H3,(H,13,14).
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid?
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 112586962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).