5-hexylfuran-2-carboxylic acid

C11H16O3 — CID 86015959

IUPAC5-hexylfuran-2-carboxylic acid
SMILESCCCCCCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H16O3/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyWOMDBVIXKQMWBE-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.10
Rot. Bonds6

About 5-hexylfuran-2-carboxylic acid

5-hexylfuran-2-carboxylic acid (PubChem CID 86015959) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-hexylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-hexylfuran-2-carboxylic acid
PubChem CID86015959
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-hexylfuran-2-carboxylic acid
SMILESCCCCCCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H16O3/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyWOMDBVIXKQMWBE-UHFFFAOYSA-N
XLogP3.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-(4-phenylbutyl)furan-2-carboxylic acid
CID 86713049
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
CID 71319263
5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid
CID 170990527
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
(5-tetradecylfuran-2-yl)methanesulfonic acid
CID 155313093
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-hexylfuran
CID 143267656
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492

Frequently Asked Questions

What is the IUPAC name of 5-hexylfuran-2-carboxylic acid?
The IUPAC name of 5-hexylfuran-2-carboxylic acid (CID 86015959) is 5-hexylfuran-2-carboxylic acid.
What is the SMILES notation for 5-hexylfuran-2-carboxylic acid?
The canonical SMILES for 5-hexylfuran-2-carboxylic acid is CCCCCCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-hexylfuran-2-carboxylic acid?
The InChIKey is WOMDBVIXKQMWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 5-hexylfuran-2-carboxylic acid?
5-hexylfuran-2-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylfuran-2-carboxylic acid is sourced from PubChem (CID 86015959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).