manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)

C98H154MnO22 — CID 100987357

IUPACmanganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
SMILESC=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Mn+2]
InChIInChI=1S/2C49H78O11.Mn/c2*1-4-45(50)57-36-30-24-18-12-7-10-16-22-28-34-55-43-40-42(49(53)54)41-44(56-35-29-23-17-11-8-13-19-25-31-37-58-46(51)5-2)48(43)60-39-33-27-21-15-9-14-20-26-32-38-59-47(52)6-3;/h2*4-6,40-41H,1-3,7-39H2,(H,53,54);/q;;+2/p-2
InChIKeyDPHFYVUCTNCJGK-UHFFFAOYSA-L
MW1739.23 g/mol
LogP21.81
Rot. Bonds86

About manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)

manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate) (PubChem CID 100987357) has the molecular formula C98H154MnO22 and a molecular weight of 1739.23 g/mol. Its IUPAC name is manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate).

Molecular Properties

Compound Namemanganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
PubChem CID100987357
Molecular FormulaC98H154MnO22
Molecular Weight1739.23 g/mol
Exact Mass1738.03
IUPAC Namemanganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
SMILESC=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Mn+2]
InChIInChI=1S/2C49H78O11.Mn/c2*1-4-45(50)57-36-30-24-18-12-7-10-16-22-28-34-55-43-40-42(49(53)54)41-44(56-35-29-23-17-11-8-13-19-25-31-37-58-46(51)5-2)48(43)60-39-33-27-21-15-9-14-20-26-32-38-59-47(52)6-3;/h2*4-6,40-41H,1-3,7-39H2,(H,53,54);/q;;+2/p-2
InChIKeyDPHFYVUCTNCJGK-UHFFFAOYSA-L
XLogP21.81
TPSA293.44 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds86
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001739.23
LogP ≤ 521.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate
CID 87531663
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
CID 132514180
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
3-(2,4,6-trichlorophenoxy)propyl prop-2-enoate
CID 68794724
6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
CID 58887314

Frequently Asked Questions

What is the IUPAC name of manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)?
The IUPAC name of manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate) (CID 100987357) is manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate).
What is the SMILES notation for manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)?
The canonical SMILES for manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate) is C=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Mn+2].
What is the InChIKey of manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)?
The InChIKey is DPHFYVUCTNCJGK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C49H78O11.Mn/c2*1-4-45(50)57-36-30-24-18-12-7-10-16-22-28-34-55-43-40-42(49(53)54)41-44(56-35-29-23-17-11-8-13-19-25-31-37-58-46(51)5-2)48(43)60-39-33-27-21-15-9-14-20-26-32-38-59-47(52)6-3;/h2*4-6,40-41H,1-3,7-39H2,(H,53,54);/q;;+2/p-2.
What are the key properties of manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)?
manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate) has a molecular weight of 1739.23 g/mol, XLogP of 21.81, 86 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate) is sourced from PubChem (CID 100987357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).