[(Z)-octadec-9-enyl] propanoate;sulfuric acid

C21H42O6S — CID 159542544

IUPAC[(Z)-octadec-9-enyl] propanoate;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC.O=S(=O)(O)O
InChIInChI=1S/C21H40O2.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-5(2,3)4/h11-12H,3-10,13-20H2,1-2H3;(H2,1,2,3,4)/b12-11-;
InChIKeyUPQDZODRFBETGT-AFEZEDKISA-N
MW422.63 g/mol
LogP6.32
Rot. Bonds17

About [(Z)-octadec-9-enyl] propanoate;sulfuric acid

[(Z)-octadec-9-enyl] propanoate;sulfuric acid (PubChem CID 159542544) has the molecular formula C21H42O6S and a molecular weight of 422.63 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] propanoate;sulfuric acid.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] propanoate;sulfuric acid
PubChem CID159542544
Molecular FormulaC21H42O6S
Molecular Weight422.63 g/mol
Exact Mass422.27
IUPAC Name[(Z)-octadec-9-enyl] propanoate;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC.O=S(=O)(O)O
InChIInChI=1S/C21H40O2.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-5(2,3)4/h11-12H,3-10,13-20H2,1-2H3;(H2,1,2,3,4)/b12-11-;
InChIKeyUPQDZODRFBETGT-AFEZEDKISA-N
XLogP6.32
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-hexadec-5-enyl] propanoate
CID 23434883
[(Z)-dodec-7-enyl] propanoate
CID 56935984
[(Z)-dec-3-enyl] propanoate
CID 129170896
[(E)-dec-3-enyl] propanoate
CID 45142124
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241
hentriacontyl (Z)-octadec-9-enoate
CID 166097766
nonadec-10-enyl 2-aminoacetate
CID 90782859
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] propanoate;sulfuric acid?
The IUPAC name of [(Z)-octadec-9-enyl] propanoate;sulfuric acid (CID 159542544) is [(Z)-octadec-9-enyl] propanoate;sulfuric acid.
What is the SMILES notation for [(Z)-octadec-9-enyl] propanoate;sulfuric acid?
The canonical SMILES for [(Z)-octadec-9-enyl] propanoate;sulfuric acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC.O=S(=O)(O)O.
What is the InChIKey of [(Z)-octadec-9-enyl] propanoate;sulfuric acid?
The InChIKey is UPQDZODRFBETGT-AFEZEDKISA-N. The full InChI is InChI=1S/C21H40O2.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-5(2,3)4/h11-12H,3-10,13-20H2,1-2H3;(H2,1,2,3,4)/b12-11-;.
What are the key properties of [(Z)-octadec-9-enyl] propanoate;sulfuric acid?
[(Z)-octadec-9-enyl] propanoate;sulfuric acid has a molecular weight of 422.63 g/mol, XLogP of 6.32, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] propanoate;sulfuric acid is sourced from PubChem (CID 159542544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).