[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate

C22H40O4 — CID 129086476

IUPAC[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate
SMILESC=CCCCCCCCCC(C)O[C@@H]1OC(C)[C@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C22H40O4/c1-7-8-9-10-11-12-13-14-15-16(2)24-22-21(26-20(6)23)18(4)17(3)19(5)25-22/h7,16-19,21-22H,1,8-15H2,2-6H3/t16?,17-,18+,19?,21?,22-/m1/s1
InChIKeyGCIBZKDMWHTAAR-FAXIPUKDSA-N
MW368.56 g/mol
LogP5.65
Rot. Bonds12

About [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate

[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate (PubChem CID 129086476) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate
PubChem CID129086476
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate
SMILESC=CCCCCCCCCC(C)O[C@@H]1OC(C)[C@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C22H40O4/c1-7-8-9-10-11-12-13-14-15-16(2)24-22-21(26-20(6)23)18(4)17(3)19(5)25-22/h7,16-19,21-22H,1,8-15H2,2-6H3/t16?,17-,18+,19?,21?,22-/m1/s1
InChIKeyGCIBZKDMWHTAAR-FAXIPUKDSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate (CID 129086476) is [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate is C=CCCCCCCCCC(C)O[C@@H]1OC(C)[C@H](C)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate?
The InChIKey is GCIBZKDMWHTAAR-FAXIPUKDSA-N. The full InChI is InChI=1S/C22H40O4/c1-7-8-9-10-11-12-13-14-15-16(2)24-22-21(26-20(6)23)18(4)17(3)19(5)25-22/h7,16-19,21-22H,1,8-15H2,2-6H3/t16?,17-,18+,19?,21?,22-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate?
[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate has a molecular weight of 368.56 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 129086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).