2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)

C77H144MoO12 — CID 174960507

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].OCC(CO)(CO)CO.[Mo+4]
InChIInChI=1S/4C18H34O2.C5H12O4.Mo/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2;/q;;;;;+4/p-4/b4*10-9-;;
InChIKeyRZPTWMXJGJQIQC-HVBBXQNNSA-J
MW1357.93 g/mol
LogP17.03
Rot. Bonds64

About 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)

2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate) (PubChem CID 174960507) has the molecular formula C77H144MoO12 and a molecular weight of 1357.93 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)
PubChem CID174960507
Molecular FormulaC77H144MoO12
Molecular Weight1357.93 g/mol
Exact Mass1358.97
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].OCC(CO)(CO)CO.[Mo+4]
InChIInChI=1S/4C18H34O2.C5H12O4.Mo/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2;/q;;;;;+4/p-4/b4*10-9-;;
InChIKeyRZPTWMXJGJQIQC-HVBBXQNNSA-J
XLogP17.03
TPSA241.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds64
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.93
LogP ≤ 517.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

molybdenum(4+);tetrakis((Z)-octadec-11-enoate)
CID 175691610
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate) (CID 174960507) is 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate) is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].OCC(CO)(CO)CO.[Mo+4].
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)?
The InChIKey is RZPTWMXJGJQIQC-HVBBXQNNSA-J. The full InChI is InChI=1S/4C18H34O2.C5H12O4.Mo/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2;/q;;;;;+4/p-4/b4*10-9-;;.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate)?
2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate) has a molecular weight of 1357.93 g/mol, XLogP of 17.03, 64 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;molybdenum(4+);tetrakis((Z)-octadec-9-enoate) is sourced from PubChem (CID 174960507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).