2,4-didodecyl-3-hydroxy-2H-furan-5-one

C28H52O3 — CID 54711378

IUPAC2,4-didodecyl-3-hydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCC1=C(O)C(CCCCCCCCCCCC)OC1=O
InChIInChI=1S/C28H52O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)26(31-28(25)30)24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-24H2,1-2H3
InChIKeyASBPXMFNYUUDQC-UHFFFAOYSA-N
MW436.72 g/mol
LogP9.35
Rot. Bonds22

About 2,4-didodecyl-3-hydroxy-2H-furan-5-one

2,4-didodecyl-3-hydroxy-2H-furan-5-one (PubChem CID 54711378) has the molecular formula C28H52O3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2,4-didodecyl-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name2,4-didodecyl-3-hydroxy-2H-furan-5-one
PubChem CID54711378
Molecular FormulaC28H52O3
Molecular Weight436.72 g/mol
Exact Mass436.39
IUPAC Name2,4-didodecyl-3-hydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCC1=C(O)C(CCCCCCCCCCCC)OC1=O
InChIInChI=1S/C28H52O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)26(31-28(25)30)24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-24H2,1-2H3
InChIKeyASBPXMFNYUUDQC-UHFFFAOYSA-N
XLogP9.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 59.35
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

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4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
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(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
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CID 155562603

Frequently Asked Questions

What is the IUPAC name of 2,4-didodecyl-3-hydroxy-2H-furan-5-one?
The IUPAC name of 2,4-didodecyl-3-hydroxy-2H-furan-5-one (CID 54711378) is 2,4-didodecyl-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 2,4-didodecyl-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 2,4-didodecyl-3-hydroxy-2H-furan-5-one is CCCCCCCCCCCCC1=C(O)C(CCCCCCCCCCCC)OC1=O.
What is the InChIKey of 2,4-didodecyl-3-hydroxy-2H-furan-5-one?
The InChIKey is ASBPXMFNYUUDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)26(31-28(25)30)24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-24H2,1-2H3.
What are the key properties of 2,4-didodecyl-3-hydroxy-2H-furan-5-one?
2,4-didodecyl-3-hydroxy-2H-furan-5-one has a molecular weight of 436.72 g/mol, XLogP of 9.35, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-didodecyl-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 54711378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).