[bromo(decanoyloxy)indiganyl] decanoate

C20H38BrInO4 — CID 144651092

IUPAC[bromo(decanoyloxy)indiganyl] decanoate
SMILESCCCCCCCCCC(=O)O[In](Br)OC(=O)CCCCCCCCC
InChIInChI=1S/2C10H20O2.BrH.In/c2*1-2-3-4-5-6-7-8-9-10(11)12;;/h2*2-9H2,1H3,(H,11,12);1H;/q;;;+3/p-3
InChIKeyHEMJVYOWWBTGHH-UHFFFAOYSA-K
MW537.24 g/mol
LogP6.73
Rot. Bonds18

About [bromo(decanoyloxy)indiganyl] decanoate

[bromo(decanoyloxy)indiganyl] decanoate (PubChem CID 144651092) has the molecular formula C20H38BrInO4 and a molecular weight of 537.24 g/mol. Its IUPAC name is [bromo(decanoyloxy)indiganyl] decanoate.

Molecular Properties

Compound Name[bromo(decanoyloxy)indiganyl] decanoate
PubChem CID144651092
Molecular FormulaC20H38BrInO4
Molecular Weight537.24 g/mol
Exact Mass536.10
IUPAC Name[bromo(decanoyloxy)indiganyl] decanoate
SMILESCCCCCCCCCC(=O)O[In](Br)OC(=O)CCCCCCCCC
InChIInChI=1S/2C10H20O2.BrH.In/c2*1-2-3-4-5-6-7-8-9-10(11)12;;/h2*2-9H2,1H3,(H,11,12);1H;/q;;;+3/p-3
InChIKeyHEMJVYOWWBTGHH-UHFFFAOYSA-K
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.24
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[chloro(nonanoyloxy)indiganyl] nonanoate
CID 144651011
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
heptanoyl octaneperoxoate
CID 142686679
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
octanoyl tridecaneperoxoate
CID 141014591
dodecanoyl dodecanoate;sulfane
CID 174888621
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of [bromo(decanoyloxy)indiganyl] decanoate?
The IUPAC name of [bromo(decanoyloxy)indiganyl] decanoate (CID 144651092) is [bromo(decanoyloxy)indiganyl] decanoate.
What is the SMILES notation for [bromo(decanoyloxy)indiganyl] decanoate?
The canonical SMILES for [bromo(decanoyloxy)indiganyl] decanoate is CCCCCCCCCC(=O)O[In](Br)OC(=O)CCCCCCCCC.
What is the InChIKey of [bromo(decanoyloxy)indiganyl] decanoate?
The InChIKey is HEMJVYOWWBTGHH-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H20O2.BrH.In/c2*1-2-3-4-5-6-7-8-9-10(11)12;;/h2*2-9H2,1H3,(H,11,12);1H;/q;;;+3/p-3.
What are the key properties of [bromo(decanoyloxy)indiganyl] decanoate?
[bromo(decanoyloxy)indiganyl] decanoate has a molecular weight of 537.24 g/mol, XLogP of 6.73, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(decanoyloxy)indiganyl] decanoate is sourced from PubChem (CID 144651092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).