disodium;(Z)-2-octadecylbut-2-enedioate

C22H38Na2O4 — CID 87072722

IUPACdisodium;(Z)-2-octadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H40O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/b20-19-;;
InChIKeyIMYTXWKWNYWQTL-YSRXXYTISA-L
MW412.52 g/mol
LogP-1.93
Rot. Bonds19

About disodium;(Z)-2-octadecylbut-2-enedioate

disodium;(Z)-2-octadecylbut-2-enedioate (PubChem CID 87072722) has the molecular formula C22H38Na2O4 and a molecular weight of 412.52 g/mol. Its IUPAC name is disodium;(Z)-2-octadecylbut-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2-octadecylbut-2-enedioate
PubChem CID87072722
Molecular FormulaC22H38Na2O4
Molecular Weight412.52 g/mol
Exact Mass412.26
IUPAC Namedisodium;(Z)-2-octadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H40O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/b20-19-;;
InChIKeyIMYTXWKWNYWQTL-YSRXXYTISA-L
XLogP-1.93
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
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
(E)-2-butylbut-2-enedioate
CID 135080629
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
CID 139786878
disodium;(E)-2-octadecanoylbut-2-enedioate
CID 87703910
potassium;sodium;bis(tetradecanoate)
CID 158769581

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2-octadecylbut-2-enedioate?
The IUPAC name of disodium;(Z)-2-octadecylbut-2-enedioate (CID 87072722) is disodium;(Z)-2-octadecylbut-2-enedioate.
What is the SMILES notation for disodium;(Z)-2-octadecylbut-2-enedioate?
The canonical SMILES for disodium;(Z)-2-octadecylbut-2-enedioate is CCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2-octadecylbut-2-enedioate?
The InChIKey is IMYTXWKWNYWQTL-YSRXXYTISA-L. The full InChI is InChI=1S/C22H40O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/b20-19-;;.
What are the key properties of disodium;(Z)-2-octadecylbut-2-enedioate?
disodium;(Z)-2-octadecylbut-2-enedioate has a molecular weight of 412.52 g/mol, XLogP of -1.93, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2-octadecylbut-2-enedioate is sourced from PubChem (CID 87072722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).