5-hexan-3-yloxycarbonylfuran-2-carboxylic acid

C12H16O5 — CID 175039918

IUPAC5-hexan-3-yloxycarbonylfuran-2-carboxylic acid
SMILESCCCC(CC)OC(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H16O5/c1-3-5-8(4-2)16-12(15)10-7-6-9(17-10)11(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyZHJOVIPKSHEAMV-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.71
Rot. Bonds6

About 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid

5-hexan-3-yloxycarbonylfuran-2-carboxylic acid (PubChem CID 175039918) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-hexan-3-yloxycarbonylfuran-2-carboxylic acid
PubChem CID175039918
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name5-hexan-3-yloxycarbonylfuran-2-carboxylic acid
SMILESCCCC(CC)OC(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H16O5/c1-3-5-8(4-2)16-12(15)10-7-6-9(17-10)11(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyZHJOVIPKSHEAMV-UHFFFAOYSA-N
XLogP2.71
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid?
The IUPAC name of 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid (CID 175039918) is 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid?
The canonical SMILES for 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid is CCCC(CC)OC(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid?
The InChIKey is ZHJOVIPKSHEAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-5-8(4-2)16-12(15)10-7-6-9(17-10)11(13)14/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid?
5-hexan-3-yloxycarbonylfuran-2-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yloxycarbonylfuran-2-carboxylic acid is sourced from PubChem (CID 175039918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).