[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate

C18H30O6 — CID 15723408

IUPAC[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate
SMILESCC(=O)OC(CCCCCCCCCCCO)C1=CC(=O)OC1O
InChIInChI=1S/C18H30O6/c1-14(20)23-16(15-13-17(21)24-18(15)22)11-9-7-5-3-2-4-6-8-10-12-19/h13,16,18-19,22H,2-12H2,1H3
InChIKeyCJNIJNSPXPWVLL-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.61
Rot. Bonds13

About [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate

[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate (PubChem CID 15723408) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate.

Molecular Properties

Compound Name[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate
PubChem CID15723408
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate
SMILESCC(=O)OC(CCCCCCCCCCCO)C1=CC(=O)OC1O
InChIInChI=1S/C18H30O6/c1-14(20)23-16(15-13-17(21)24-18(15)22)11-9-7-5-3-2-4-6-8-10-12-19/h13,16,18-19,22H,2-12H2,1H3
InChIKeyCJNIJNSPXPWVLL-UHFFFAOYSA-N
XLogP2.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate?
The IUPAC name of [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate (CID 15723408) is [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate.
What is the SMILES notation for [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate?
The canonical SMILES for [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate is CC(=O)OC(CCCCCCCCCCCO)C1=CC(=O)OC1O.
What is the InChIKey of [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate?
The InChIKey is CJNIJNSPXPWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-14(20)23-16(15-13-17(21)24-18(15)22)11-9-7-5-3-2-4-6-8-10-12-19/h13,16,18-19,22H,2-12H2,1H3.
What are the key properties of [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate?
[12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate has a molecular weight of 342.43 g/mol, XLogP of 2.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)dodecyl] acetate is sourced from PubChem (CID 15723408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).