3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid

C21H30O4 — CID 135215235

IUPAC3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid
SMILESCCCCCCc1cc(-c2occc2CCCCCC)oc1C(=O)O
InChIInChI=1S/C21H30O4/c1-3-5-7-9-11-16-13-14-24-19(16)18-15-17(12-10-8-6-4-2)20(25-18)21(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyXFEYJVYUMCVDPW-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.48
Rot. Bonds12

About 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid

3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid (PubChem CID 135215235) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid
PubChem CID135215235
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid
SMILESCCCCCCc1cc(-c2occc2CCCCCC)oc1C(=O)O
InChIInChI=1S/C21H30O4/c1-3-5-7-9-11-16-13-14-24-19(16)18-15-17(12-10-8-6-4-2)20(25-18)21(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyXFEYJVYUMCVDPW-UHFFFAOYSA-N
XLogP6.48
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.48
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

3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
3-dodecylfuran-2-carbaldehyde
CID 54442257
3-heptylfuran-2-amine
CID 90951825
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
(3-heptylfuran-2-yl)methanol
CID 14791772
ethyl 2-(3-hexylfuran-2-yl)acetate
CID 11149114
ethyl 2-(3-nonylfuran-2-yl)acetate
CID 11482904
3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142
(3-heptylfuran-2-yl)phosphane
CID 21095511
3,4-didodecylbenzoic acid
CID 71073316
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
4-amino-2-hexadecylbenzoic acid
CID 167455079

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid?
The IUPAC name of 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid (CID 135215235) is 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid.
What is the SMILES notation for 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid?
The canonical SMILES for 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid is CCCCCCc1cc(-c2occc2CCCCCC)oc1C(=O)O.
What is the InChIKey of 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid?
The InChIKey is XFEYJVYUMCVDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-5-7-9-11-16-13-14-24-19(16)18-15-17(12-10-8-6-4-2)20(25-18)21(22)23/h13-15H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid?
3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid is sourced from PubChem (CID 135215235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).