(2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one

C17H26O3 — CID 54685892

IUPAC(2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC#CCCCCCCCCCCC1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,14,18H,4-13H2,2H3/t14-/m0/s1
InChIKeyDZQMWSPREVVDBS-AWEZNQCLSA-N
MW278.39 g/mol
LogP4.28
Rot. Bonds10

About (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one

(2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 54685892) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID54685892
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC#CCCCCCCCCCCC1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,14,18H,4-13H2,2H3/t14-/m0/s1
InChIKeyDZQMWSPREVVDBS-AWEZNQCLSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one (CID 54685892) is (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one is C#CCCCCCCCCCCC1=C(O)[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is DZQMWSPREVVDBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,14,18H,4-13H2,2H3/t14-/m0/s1.
What are the key properties of (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one?
(2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 278.39 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 54685892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).