5-(2-methylpentoxymethyl)furan-3-carboxylic acid

C12H18O4 — CID 103282771

IUPAC5-(2-methylpentoxymethyl)furan-3-carboxylic acid
SMILESCCCC(C)COCc1cc(C(=O)O)co1
InChIInChI=1S/C12H18O4/c1-3-4-9(2)6-15-8-11-5-10(7-16-11)12(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeyZUFWGJPZGABWTF-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.93
Rot. Bonds7

About 5-(2-methylpentoxymethyl)furan-3-carboxylic acid

5-(2-methylpentoxymethyl)furan-3-carboxylic acid (PubChem CID 103282771) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-(2-methylpentoxymethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpentoxymethyl)furan-3-carboxylic acid
PubChem CID103282771
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-(2-methylpentoxymethyl)furan-3-carboxylic acid
SMILESCCCC(C)COCc1cc(C(=O)O)co1
InChIInChI=1S/C12H18O4/c1-3-4-9(2)6-15-8-11-5-10(7-16-11)12(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeyZUFWGJPZGABWTF-UHFFFAOYSA-N
XLogP2.93
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpentoxymethyl)furan-3-carboxylic acid?
The IUPAC name of 5-(2-methylpentoxymethyl)furan-3-carboxylic acid (CID 103282771) is 5-(2-methylpentoxymethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylpentoxymethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(2-methylpentoxymethyl)furan-3-carboxylic acid is CCCC(C)COCc1cc(C(=O)O)co1.
What is the InChIKey of 5-(2-methylpentoxymethyl)furan-3-carboxylic acid?
The InChIKey is ZUFWGJPZGABWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-9(2)6-15-8-11-5-10(7-16-11)12(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14).
What are the key properties of 5-(2-methylpentoxymethyl)furan-3-carboxylic acid?
5-(2-methylpentoxymethyl)furan-3-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpentoxymethyl)furan-3-carboxylic acid is sourced from PubChem (CID 103282771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).