[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid

C28H52O4 — CID 157118571

IUPAC[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)O.CCCC/C=C\CCCCCCOC(C)=O
InChIInChI=1S/2C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,3-5,8-13H2,1-2H3;5-6H,2-4,7-13H2,1H3,(H,15,16)/b7-6-;6-5-
InChIKeyAHRNROKMQSTGEO-BHNLCIIOSA-N
MW452.72 g/mol
LogP8.79
Rot. Bonds21

About [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid

[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid (PubChem CID 157118571) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid.

Molecular Properties

Compound Name[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
PubChem CID157118571
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)O.CCCC/C=C\CCCCCCOC(C)=O
InChIInChI=1S/2C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,3-5,8-13H2,1-2H3;5-6H,2-4,7-13H2,1H3,(H,15,16)/b7-6-;6-5-
InChIKeyAHRNROKMQSTGEO-BHNLCIIOSA-N
XLogP8.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.79
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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Related Compounds

dodec-8-enyl acetate;(Z)-tetradec-10-enoic acid
CID 175742696
pentadec-6-enoic acid;tridec-4-enyl acetate
CID 159316398
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-8-enyl] acetate
CID 10014538
[(Z)-dec-5-enyl] acetate
CID 5363513
23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 166097747
icosanoic acid;octadecyl acetate
CID 160822972
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
hexadec-8-enyl acetate
CID 538136
(E)-nonadec-14-enoic acid
CID 101410255

Frequently Asked Questions

What is the IUPAC name of [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid?
The IUPAC name of [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid (CID 157118571) is [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid.
What is the SMILES notation for [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid?
The canonical SMILES for [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid is CCCC/C=C\CCCCCCCC(=O)O.CCCC/C=C\CCCCCCOC(C)=O.
What is the InChIKey of [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid?
The InChIKey is AHRNROKMQSTGEO-BHNLCIIOSA-N. The full InChI is InChI=1S/2C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,3-5,8-13H2,1-2H3;5-6H,2-4,7-13H2,1H3,(H,15,16)/b7-6-;6-5-.
What are the key properties of [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid?
[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid has a molecular weight of 452.72 g/mol, XLogP of 8.79, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid is sourced from PubChem (CID 157118571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).