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

C17H28O3 — CID 54680603

IUPAC(2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCCCCCC1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C17H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14,18H,1,4-13H2,2H3/t14-/m0/s1
InChIKeySGYSOXHPUSXRCM-AWEZNQCLSA-N
MW280.41 g/mol
LogP4.83
Rot. Bonds11

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

(2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 54680603) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID54680603
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCCCCCC1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C17H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14,18H,1,4-13H2,2H3/t14-/m0/s1
InChIKeySGYSOXHPUSXRCM-AWEZNQCLSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one (CID 54680603) is (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-dodec-11-enyl-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-enyl-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is SGYSOXHPUSXRCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14,18H,1,4-13H2,2H3/t14-/m0/s1.
What are the key properties of (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one?
(2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 280.41 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-dodec-11-enyl-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 54680603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).