[(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate

C18H30O8 — CID 134887434

IUPAC[(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate
SMILESCOC(=O)OC/C=C/C(CCCCCCCCOC(C)=O)OC(=O)OC
InChIInChI=1S/C18H30O8/c1-15(19)24-13-9-7-5-4-6-8-11-16(26-18(21)23-3)12-10-14-25-17(20)22-2/h10,12,16H,4-9,11,13-14H2,1-3H3/b12-10+
InChIKeyFJGBHYNJYCKHNG-ZRDIBKRKSA-N
MW374.43 g/mol
LogP3.77
Rot. Bonds13

About [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate

[(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate (PubChem CID 134887434) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate.

Molecular Properties

Compound Name[(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate
PubChem CID134887434
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name[(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate
SMILESCOC(=O)OC/C=C/C(CCCCCCCCOC(C)=O)OC(=O)OC
InChIInChI=1S/C18H30O8/c1-15(19)24-13-9-7-5-4-6-8-11-16(26-18(21)23-3)12-10-14-25-17(20)22-2/h10,12,16H,4-9,11,13-14H2,1-3H3/b12-10+
InChIKeyFJGBHYNJYCKHNG-ZRDIBKRKSA-N
XLogP3.77
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate?
The IUPAC name of [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate (CID 134887434) is [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate.
What is the SMILES notation for [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate?
The canonical SMILES for [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate is COC(=O)OC/C=C/C(CCCCCCCCOC(C)=O)OC(=O)OC.
What is the InChIKey of [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate?
The InChIKey is FJGBHYNJYCKHNG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H30O8/c1-15(19)24-13-9-7-5-4-6-8-11-16(26-18(21)23-3)12-10-14-25-17(20)22-2/h10,12,16H,4-9,11,13-14H2,1-3H3/b12-10+.
What are the key properties of [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate?
[(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate has a molecular weight of 374.43 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9,12-bis(methoxycarbonyloxy)dodec-10-enyl] acetate is sourced from PubChem (CID 134887434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).