2-(5-hexadecylfuran-2-yl)acetic acid

C22H38O3 — CID 10473105

IUPAC2-(5-hexadecylfuran-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(CC(=O)O)o1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)
InChIKeyMYKNDMTYMCTYAG-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.93
Rot. Bonds17

About 2-(5-hexadecylfuran-2-yl)acetic acid

2-(5-hexadecylfuran-2-yl)acetic acid (PubChem CID 10473105) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-(5-hexadecylfuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hexadecylfuran-2-yl)acetic acid
PubChem CID10473105
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-(5-hexadecylfuran-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(CC(=O)O)o1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24)
InChIKeyMYKNDMTYMCTYAG-UHFFFAOYSA-N
XLogP6.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-hexadecylfuran-2-yl)acetic acid?
The IUPAC name of 2-(5-hexadecylfuran-2-yl)acetic acid (CID 10473105) is 2-(5-hexadecylfuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-hexadecylfuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-hexadecylfuran-2-yl)acetic acid is CCCCCCCCCCCCCCCCc1ccc(CC(=O)O)o1.
What is the InChIKey of 2-(5-hexadecylfuran-2-yl)acetic acid?
The InChIKey is MYKNDMTYMCTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25-20)19-22(23)24/h17-18H,2-16,19H2,1H3,(H,23,24).
What are the key properties of 2-(5-hexadecylfuran-2-yl)acetic acid?
2-(5-hexadecylfuran-2-yl)acetic acid has a molecular weight of 350.54 g/mol, XLogP of 6.93, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexadecylfuran-2-yl)acetic acid is sourced from PubChem (CID 10473105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).