bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate

C24H45BiO6 — CID 141441146

IUPACbis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate
SMILESCCCC(CC)CC(=O)O[Bi](OC(=O)CC(CC)CCC)OC(=O)CC(CC)CCC
InChIInChI=1S/3C8H16O2.Bi/c3*1-3-5-7(4-2)6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyWXADVKMFKBZBPI-UHFFFAOYSA-K
MW638.60 g/mol
LogP6.25
Rot. Bonds18

About bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate

bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate (PubChem CID 141441146) has the molecular formula C24H45BiO6 and a molecular weight of 638.60 g/mol. Its IUPAC name is bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate.

Molecular Properties

Compound Namebis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate
PubChem CID141441146
Molecular FormulaC24H45BiO6
Molecular Weight638.60 g/mol
Exact Mass638.30
IUPAC Namebis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate
SMILESCCCC(CC)CC(=O)O[Bi](OC(=O)CC(CC)CCC)OC(=O)CC(CC)CCC
InChIInChI=1S/3C8H16O2.Bi/c3*1-3-5-7(4-2)6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyWXADVKMFKBZBPI-UHFFFAOYSA-K
XLogP6.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-ethylheptan-2-one
CID 87332428
3-ethylheptaneperoxoic acid
CID 54542102
methyl 3-ethyldecanoate
CID 154021576
tert-butyl 3-ethylheptanoate
CID 545580
4,8-bis(hydroxymethyl)undecan-6-one
CID 174613691
methyl (3R)-3-(aminomethyl)hexanoate
CID 87371995
2,3-dihydroxypropanoyl 3-ethylheptanoate
CID 176896518
[2-(2-ethylhexanoyloxy)-3-(3-ethylhexanoyloxy)propyl] 2-ethylhexanoate
CID 122130018
dipropyl 3-ethylpentadecanedioate
CID 87116474
dipropyl 3-ethylicosanedioate
CID 87117792
dibutan-2-yl 3-ethylhexanedioate
CID 593762
methyl 4-ethyl-2-oxooctanoate
CID 87175100

Frequently Asked Questions

What is the IUPAC name of bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate?
The IUPAC name of bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate (CID 141441146) is bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate.
What is the SMILES notation for bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate?
The canonical SMILES for bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate is CCCC(CC)CC(=O)O[Bi](OC(=O)CC(CC)CCC)OC(=O)CC(CC)CCC.
What is the InChIKey of bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate?
The InChIKey is WXADVKMFKBZBPI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H16O2.Bi/c3*1-3-5-7(4-2)6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate?
bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate has a molecular weight of 638.60 g/mol, XLogP of 6.25, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate is sourced from PubChem (CID 141441146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).