calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate

C45H84CaO9Sn2 — CID 174884218

IUPACcalcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate
SMILESCCCCCCCCCCCC(=O)OC(=O)/C=C\C(=O)OC(=O)CCCCCCCCCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C28H48O6.4C4H9.CH2O3.Ca.2Sn/c1-3-5-7-9-11-13-15-17-19-21-25(29)33-27(31)23-24-28(32)34-26(30)22-20-18-16-14-12-10-8-6-4-2;4*1-3-4-2;2-1(3)4;;;/h23-24H,3-22H2,1-2H3;4*1,3-4H2,2H3;(H2,2,3,4);;;/q;;;;;;+2;;/p-2/b24-23-;;;;;;;;
InChIKeyUBEZYPJNKBKKDX-DTPMTLKOSA-L
MW1046.66 g/mol
LogP10.95
Rot. Bonds34

About calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate

calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate (PubChem CID 174884218) has the molecular formula C45H84CaO9Sn2 and a molecular weight of 1046.66 g/mol. Its IUPAC name is calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate.

Molecular Properties

Compound Namecalcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate
PubChem CID174884218
Molecular FormulaC45H84CaO9Sn2
Molecular Weight1046.66 g/mol
Exact Mass1048.38
IUPAC Namecalcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate
SMILESCCCCCCCCCCCC(=O)OC(=O)/C=C\C(=O)OC(=O)CCCCCCCCCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C28H48O6.4C4H9.CH2O3.Ca.2Sn/c1-3-5-7-9-11-13-15-17-19-21-25(29)33-27(31)23-24-28(32)34-26(30)22-20-18-16-14-12-10-8-6-4-2;4*1-3-4-2;2-1(3)4;;;/h23-24H,3-22H2,1-2H3;4*1,3-4H2,2H3;(H2,2,3,4);;;/q;;;;;;+2;;/p-2/b24-23-;;;;;;;;
InChIKeyUBEZYPJNKBKKDX-DTPMTLKOSA-L
XLogP10.95
TPSA149.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.66
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
CID 173040647
dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dibutyltin;bis(ethyl hexanoate)
CID 87061264
prop-2-enoyl tetradecanoate
CID 157201572
ethane;octadecanoyl octadecanoate
CID 174636018

Frequently Asked Questions

What is the IUPAC name of calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate?
The IUPAC name of calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate (CID 174884218) is calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate.
What is the SMILES notation for calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate?
The canonical SMILES for calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate is CCCCCCCCCCCC(=O)OC(=O)/C=C\C(=O)OC(=O)CCCCCCCCCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate?
The InChIKey is UBEZYPJNKBKKDX-DTPMTLKOSA-L. The full InChI is InChI=1S/C28H48O6.4C4H9.CH2O3.Ca.2Sn/c1-3-5-7-9-11-13-15-17-19-21-25(29)33-27(31)23-24-28(32)34-26(30)22-20-18-16-14-12-10-8-6-4-2;4*1-3-4-2;2-1(3)4;;;/h23-24H,3-22H2,1-2H3;4*1,3-4H2,2H3;(H2,2,3,4);;;/q;;;;;;+2;;/p-2/b24-23-;;;;;;;;.
What are the key properties of calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate?
calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate has a molecular weight of 1046.66 g/mol, XLogP of 10.95, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(dibutyltin);didodecanoyl (Z)-but-2-enedioate;carbonate is sourced from PubChem (CID 174884218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).