2-(hexoxymethyl)furan-3-carboxylic acid

C12H18O4 — CID 43477530

IUPAC2-(hexoxymethyl)furan-3-carboxylic acid
SMILESCCCCCCOCc1occc1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-3-4-5-7-15-9-11-10(12(13)14)6-8-16-11/h6,8H,2-5,7,9H2,1H3,(H,13,14)
InChIKeyJZHMHLFFZIYBRK-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.07
Rot. Bonds8

About 2-(hexoxymethyl)furan-3-carboxylic acid

2-(hexoxymethyl)furan-3-carboxylic acid (PubChem CID 43477530) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(hexoxymethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(hexoxymethyl)furan-3-carboxylic acid
PubChem CID43477530
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(hexoxymethyl)furan-3-carboxylic acid
SMILESCCCCCCOCc1occc1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-3-4-5-7-15-9-11-10(12(13)14)6-8-16-11/h6,8H,2-5,7,9H2,1H3,(H,13,14)
InChIKeyJZHMHLFFZIYBRK-UHFFFAOYSA-N
XLogP3.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(octoxymethyl)furan-3-carbohydrazide
CID 63574840
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
2-butylfuran-3-carboxylic acid
CID 10678677
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
N-[[2-(heptoxymethyl)furan-3-yl]methyl]ethanamine
CID 62455259
2-(phenylmethoxymethyl)furan-3-carboxylic acid
CID 43477489
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
5-(hexoxymethyl)furan-3-carboxylic acid
CID 62269922
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387

Frequently Asked Questions

What is the IUPAC name of 2-(hexoxymethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(hexoxymethyl)furan-3-carboxylic acid (CID 43477530) is 2-(hexoxymethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(hexoxymethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(hexoxymethyl)furan-3-carboxylic acid is CCCCCCOCc1occc1C(=O)O.
What is the InChIKey of 2-(hexoxymethyl)furan-3-carboxylic acid?
The InChIKey is JZHMHLFFZIYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-4-5-7-15-9-11-10(12(13)14)6-8-16-11/h6,8H,2-5,7,9H2,1H3,(H,13,14).
What are the key properties of 2-(hexoxymethyl)furan-3-carboxylic acid?
2-(hexoxymethyl)furan-3-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexoxymethyl)furan-3-carboxylic acid is sourced from PubChem (CID 43477530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).