calcium (E)-2-octadecylbut-2-enedioate

C22H38CaO4 — CID 174675129

IUPACcalcium (E)-2-octadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C22H40O4.Ca/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/p-2/b20-19+;
InChIKeyLDYGRMWAQWUIKP-RZLHGTIFSA-L
MW406.62 g/mol
LogP3.68
Rot. Bonds19

About calcium (E)-2-octadecylbut-2-enedioate

calcium (E)-2-octadecylbut-2-enedioate (PubChem CID 174675129) has the molecular formula C22H38CaO4 and a molecular weight of 406.62 g/mol. Its IUPAC name is calcium (E)-2-octadecylbut-2-enedioate.

Molecular Properties

Compound Namecalcium (E)-2-octadecylbut-2-enedioate
PubChem CID174675129
Molecular FormulaC22H38CaO4
Molecular Weight406.62 g/mol
Exact Mass406.24
IUPAC Namecalcium (E)-2-octadecylbut-2-enedioate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C22H40O4.Ca/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/p-2/b20-19+;
InChIKeyLDYGRMWAQWUIKP-RZLHGTIFSA-L
XLogP3.68
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.68
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

dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262
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 (Z)-3-chlorooct-2-enoate
CID 101279412

Frequently Asked Questions

What is the IUPAC name of calcium (E)-2-octadecylbut-2-enedioate?
The IUPAC name of calcium (E)-2-octadecylbut-2-enedioate (CID 174675129) is calcium (E)-2-octadecylbut-2-enedioate.
What is the SMILES notation for calcium (E)-2-octadecylbut-2-enedioate?
The canonical SMILES for calcium (E)-2-octadecylbut-2-enedioate is CCCCCCCCCCCCCCCCCC/C(=C\C(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (E)-2-octadecylbut-2-enedioate?
The InChIKey is LDYGRMWAQWUIKP-RZLHGTIFSA-L. The full InChI is InChI=1S/C22H40O4.Ca/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/p-2/b20-19+;.
What are the key properties of calcium (E)-2-octadecylbut-2-enedioate?
calcium (E)-2-octadecylbut-2-enedioate has a molecular weight of 406.62 g/mol, XLogP of 3.68, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (E)-2-octadecylbut-2-enedioate is sourced from PubChem (CID 174675129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).