disodium;(E)-2-octadecanoylbut-2-enedioate

C22H36Na2O5 — CID 87703910

IUPACdisodium;(E)-2-octadecanoylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)/C(=C\C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H38O5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(22(26)27)18-21(24)25;;/h18H,2-17H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/b19-18+;;
InChIKeyVKNSMISEHWURHF-BUFQOAPZSA-L
MW426.51 g/mol
LogP-2.75
Rot. Bonds19

About disodium;(E)-2-octadecanoylbut-2-enedioate

disodium;(E)-2-octadecanoylbut-2-enedioate (PubChem CID 87703910) has the molecular formula C22H36Na2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is disodium;(E)-2-octadecanoylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(E)-2-octadecanoylbut-2-enedioate
PubChem CID87703910
Molecular FormulaC22H36Na2O5
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Namedisodium;(E)-2-octadecanoylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)/C(=C\C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H38O5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(22(26)27)18-21(24)25;;/h18H,2-17H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/b19-18+;;
InChIKeyVKNSMISEHWURHF-BUFQOAPZSA-L
XLogP-2.75
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
potassium;sodium;bis(tetradecanoate)
CID 158769581
potassium (Z)-3-chlorooct-2-enoate
CID 101279412
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
(E)-2-octadecanoylbut-2-enedioic acid
CID 87703911

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-2-octadecanoylbut-2-enedioate?
The IUPAC name of disodium;(E)-2-octadecanoylbut-2-enedioate (CID 87703910) is disodium;(E)-2-octadecanoylbut-2-enedioate.
What is the SMILES notation for disodium;(E)-2-octadecanoylbut-2-enedioate?
The canonical SMILES for disodium;(E)-2-octadecanoylbut-2-enedioate is CCCCCCCCCCCCCCCCCC(=O)/C(=C\C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(E)-2-octadecanoylbut-2-enedioate?
The InChIKey is VKNSMISEHWURHF-BUFQOAPZSA-L. The full InChI is InChI=1S/C22H38O5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(22(26)27)18-21(24)25;;/h18H,2-17H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/b19-18+;;.
What are the key properties of disodium;(E)-2-octadecanoylbut-2-enedioate?
disodium;(E)-2-octadecanoylbut-2-enedioate has a molecular weight of 426.51 g/mol, XLogP of -2.75, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(E)-2-octadecanoylbut-2-enedioate is sourced from PubChem (CID 87703910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).