1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate

C24H40O5 — CID 15037067

IUPAC1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCC(OC(=O)C1CCCCC1)C1=CC(=O)OC1O
InChIInChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-14-17-21(20-18-22(25)29-24(20)27)28-23(26)19-15-12-11-13-16-19/h18-19,21,24,27H,2-17H2,1H3
InChIKeyYMBNKFDYADMAGI-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.59
Rot. Bonds14

About 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate

1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate (PubChem CID 15037067) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate
PubChem CID15037067
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCC(OC(=O)C1CCCCC1)C1=CC(=O)OC1O
InChIInChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-14-17-21(20-18-22(25)29-24(20)27)28-23(26)19-15-12-11-13-16-19/h18-19,21,24,27H,2-17H2,1H3
InChIKeyYMBNKFDYADMAGI-UHFFFAOYSA-N
XLogP5.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate?
The IUPAC name of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate (CID 15037067) is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate.
What is the SMILES notation for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate?
The canonical SMILES for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate is CCCCCCCCCCCCC(OC(=O)C1CCCCC1)C1=CC(=O)OC1O.
What is the InChIKey of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate?
The InChIKey is YMBNKFDYADMAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-14-17-21(20-18-22(25)29-24(20)27)28-23(26)19-15-12-11-13-16-19/h18-19,21,24,27H,2-17H2,1H3.
What are the key properties of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate?
1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate has a molecular weight of 408.58 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl cyclohexanecarboxylate is sourced from PubChem (CID 15037067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).