(3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one

C17H26O3 — CID 11219681

IUPAC(3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one
SMILESC#CCCCCCCCC/C=C/[C@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,12-16,18H,4-11H2,2H3/b13-12+/t14-,15+,16+/m0/s1
InChIKeyPXTVBTOIMPMCRQ-JDCHRCQMSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds9

About (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one

(3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one (PubChem CID 11219681) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one
PubChem CID11219681
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one
SMILESC#CCCCCCCCC/C=C/[C@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,12-16,18H,4-11H2,2H3/b13-12+/t14-,15+,16+/m0/s1
InChIKeyPXTVBTOIMPMCRQ-JDCHRCQMSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
CID 38358680
(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 11056552
(3R,4S,5S)-3-[(1E)-dodeca-1,11-dienyl]-4-hydroxy-5-methyloxolan-2-one
CID 145960392
(3R,4R,5R)-3-[(1E)-dodeca-1,11-dienyl]-4-hydroxy-5-methyloxolan-2-one
CID 145961962
3-Dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
CID 162941825
(3S,4R,5R)-3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
CID 162957314
(3S,4S,5R)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 162957315
(3R,4R,5S)-3-[(11Z)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 162957316
(3R,4R,5S)-3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
CID 162957317
(3S,4R,5R)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 162957318
(3S,4R,5R)-3-hexadeca-9,11,15-trien-7-ynyl-4-hydroxy-5-methyloxolan-2-one
CID 163015069

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one (CID 11219681) is (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one is C#CCCCCCCCC/C=C/[C@H]1C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is PXTVBTOIMPMCRQ-JDCHRCQMSA-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/h1,12-16,18H,4-11H2,2H3/b13-12+/t14-,15+,16+/m0/s1.
What are the key properties of (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one?
(3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 11219681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).