indium(3+);octadec-1-ene;tris(tetradecanoate)

C60H117InO6 — CID 175277283

IUPACindium(3+);octadec-1-ene;tris(tetradecanoate)
SMILESC=CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[In+3]
InChIInChI=1S/C18H36.3C14H28O2.In/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3H,1,4-18H2,2H3;3*2-13H2,1H3,(H,15,16);/q;;;;+3/p-3
InChIKeyNHZRNKKFCAHRBU-UHFFFAOYSA-K
MW1049.41 g/mol
LogP16.98
Rot. Bonds51

About indium(3+);octadec-1-ene;tris(tetradecanoate)

indium(3+);octadec-1-ene;tris(tetradecanoate) (PubChem CID 175277283) has the molecular formula C60H117InO6 and a molecular weight of 1049.41 g/mol. Its IUPAC name is indium(3+);octadec-1-ene;tris(tetradecanoate).

Molecular Properties

Compound Nameindium(3+);octadec-1-ene;tris(tetradecanoate)
PubChem CID175277283
Molecular FormulaC60H117InO6
Molecular Weight1049.41 g/mol
Exact Mass1048.79
IUPAC Nameindium(3+);octadec-1-ene;tris(tetradecanoate)
SMILESC=CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[In+3]
InChIInChI=1S/C18H36.3C14H28O2.In/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3H,1,4-18H2,2H3;3*2-13H2,1H3,(H,15,16);/q;;;;+3/p-3
InChIKeyNHZRNKKFCAHRBU-UHFFFAOYSA-K
XLogP16.98
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.41
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 160733678
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CID 89315244
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CID 23617473
lithium dec-9-enoate
CID 23716774
diethylalumanylium;undec-10-enoate
CID 21401828
tris((Z)-icos-9-enoate);indium(3+)
CID 175691542
indium(3+);tris(nonadecanoate)
CID 175734096
decanoate;lanthanum(3+)
CID 21139452
docosanoate;platinum(4+)
CID 173129133
CID 101282633
CID 101282633
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
pentacos-1-en-11-one
CID 21420755

Frequently Asked Questions

What is the IUPAC name of indium(3+);octadec-1-ene;tris(tetradecanoate)?
The IUPAC name of indium(3+);octadec-1-ene;tris(tetradecanoate) (CID 175277283) is indium(3+);octadec-1-ene;tris(tetradecanoate).
What is the SMILES notation for indium(3+);octadec-1-ene;tris(tetradecanoate)?
The canonical SMILES for indium(3+);octadec-1-ene;tris(tetradecanoate) is C=CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[In+3].
What is the InChIKey of indium(3+);octadec-1-ene;tris(tetradecanoate)?
The InChIKey is NHZRNKKFCAHRBU-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H36.3C14H28O2.In/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3H,1,4-18H2,2H3;3*2-13H2,1H3,(H,15,16);/q;;;;+3/p-3.
What are the key properties of indium(3+);octadec-1-ene;tris(tetradecanoate)?
indium(3+);octadec-1-ene;tris(tetradecanoate) has a molecular weight of 1049.41 g/mol, XLogP of 16.98, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for indium(3+);octadec-1-ene;tris(tetradecanoate) is sourced from PubChem (CID 175277283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).