3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one

C21H34O4 — CID 54703589

IUPAC3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3
InChIKeyAHTDOSYUWQFCFI-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.92
Rot. Bonds15

About 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one

3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one (PubChem CID 54703589) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one
PubChem CID54703589
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3
InChIKeyAHTDOSYUWQFCFI-UHFFFAOYSA-N
XLogP5.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one?
The IUPAC name of 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one (CID 54703589) is 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O.
What is the InChIKey of 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one?
The InChIKey is AHTDOSYUWQFCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3.
What are the key properties of 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one?
3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one has a molecular weight of 350.50 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one is sourced from PubChem (CID 54703589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).