7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate

C18H32O5S — CID 172810498

IUPAC7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate
SMILESCC#CC(CCC(CCCCC)OC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C18H32O5S/c1-4-6-7-11-16(22-18-12-8-9-15-21-18)13-14-17(10-5-2)23-24(3,19)20/h16-18H,4,6-9,11-15H2,1-3H3
InChIKeySCKSQCYLKKZURH-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.63
Rot. Bonds11

About 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate

7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate (PubChem CID 172810498) has the molecular formula C18H32O5S and a molecular weight of 360.52 g/mol. Its IUPAC name is 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate.

Molecular Properties

Compound Name7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate
PubChem CID172810498
Molecular FormulaC18H32O5S
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Name7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate
SMILESCC#CC(CCC(CCCCC)OC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C18H32O5S/c1-4-6-7-11-16(22-18-12-8-9-15-21-18)13-14-17(10-5-2)23-24(3,19)20/h16-18H,4,6-9,11-15H2,1-3H3
InChIKeySCKSQCYLKKZURH-UHFFFAOYSA-N
XLogP3.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-acetyl-2-[7-(oxan-2-yloxy)dodec-2-yn-4-yl]nonanedioic acid
CID 154127827
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
2-hept-1-yn-3-yloxyoxane
CID 558910
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate
CID 162497237
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate?
The IUPAC name of 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate (CID 172810498) is 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate.
What is the SMILES notation for 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate?
The canonical SMILES for 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate is CC#CC(CCC(CCCCC)OC1CCCCO1)OS(C)(=O)=O.
What is the InChIKey of 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate?
The InChIKey is SCKSQCYLKKZURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5S/c1-4-6-7-11-16(22-18-12-8-9-15-21-18)13-14-17(10-5-2)23-24(3,19)20/h16-18H,4,6-9,11-15H2,1-3H3.
What are the key properties of 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate?
7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate has a molecular weight of 360.52 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate is sourced from PubChem (CID 172810498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).