dicalcium bis((Z)-2-octadecylbut-2-enedioate)

C44H76Ca2O8 — CID 158633058

IUPACdicalcium bis((Z)-2-octadecylbut-2-enedioate)
SMILESCCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2C22H40O4.2Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h2*19H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;;2*+2/p-4/b2*20-19-;;
InChIKeyHZKVROCEEAXKFL-OLCHXKFDSA-J
MW813.24 g/mol
LogP7.37
Rot. Bonds38

About dicalcium bis((Z)-2-octadecylbut-2-enedioate)

dicalcium bis((Z)-2-octadecylbut-2-enedioate) (PubChem CID 158633058) has the molecular formula C44H76Ca2O8 and a molecular weight of 813.24 g/mol. Its IUPAC name is dicalcium bis((Z)-2-octadecylbut-2-enedioate).

Molecular Properties

Compound Namedicalcium bis((Z)-2-octadecylbut-2-enedioate)
PubChem CID158633058
Molecular FormulaC44H76Ca2O8
Molecular Weight813.24 g/mol
Exact Mass812.48
IUPAC Namedicalcium bis((Z)-2-octadecylbut-2-enedioate)
SMILESCCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2C22H40O4.2Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h2*19H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;;2*+2/p-4/b2*20-19-;;
InChIKeyHZKVROCEEAXKFL-OLCHXKFDSA-J
XLogP7.37
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.24
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dicalcium bis((Z)-2-octadecylbut-2-enedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
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 dicalcium bis((Z)-2-octadecylbut-2-enedioate)?
The IUPAC name of dicalcium bis((Z)-2-octadecylbut-2-enedioate) (CID 158633058) is dicalcium bis((Z)-2-octadecylbut-2-enedioate).
What is the SMILES notation for dicalcium bis((Z)-2-octadecylbut-2-enedioate)?
The canonical SMILES for dicalcium bis((Z)-2-octadecylbut-2-enedioate) is CCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium bis((Z)-2-octadecylbut-2-enedioate)?
The InChIKey is HZKVROCEEAXKFL-OLCHXKFDSA-J. The full InChI is InChI=1S/2C22H40O4.2Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h2*19H,2-18H2,1H3,(H,23,24)(H,25,26);;/q;;2*+2/p-4/b2*20-19-;;.
What are the key properties of dicalcium bis((Z)-2-octadecylbut-2-enedioate)?
dicalcium bis((Z)-2-octadecylbut-2-enedioate) has a molecular weight of 813.24 g/mol, XLogP of 7.37, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium bis((Z)-2-octadecylbut-2-enedioate) is sourced from PubChem (CID 158633058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).