[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate

C32H62O6Sn — CID 139864420

IUPAC[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
SMILESCCCCCCCC[Sn](OC(=O)C(CC)CCCC)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
InChIInChI=1S/3C8H16O2.C8H17.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-5-7-8-6-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyHQIVRTRCWXUXBG-UHFFFAOYSA-K
MW661.55 g/mol
LogP9.56
Rot. Bonds25

About [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate

[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate (PubChem CID 139864420) has the molecular formula C32H62O6Sn and a molecular weight of 661.55 g/mol. Its IUPAC name is [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
PubChem CID139864420
Molecular FormulaC32H62O6Sn
Molecular Weight661.55 g/mol
Exact Mass662.36
IUPAC Name[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
SMILESCCCCCCCC[Sn](OC(=O)C(CC)CCCC)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
InChIInChI=1S/3C8H16O2.C8H17.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-5-7-8-6-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyHQIVRTRCWXUXBG-UHFFFAOYSA-K
XLogP9.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.55
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
tributylstannyl (2S)-2-ethylhexanoate
CID 99771012
ethyl 2-ethyldocosanoate
CID 175304380
5-ethylpentadecan-6-one
CID 114966402
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
trimethylplumbyl 2-ethylhexanoate
CID 16683317
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
2-ethylhexanoic acid;hexadecane
CID 174408772

Frequently Asked Questions

What is the IUPAC name of [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate?
The IUPAC name of [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate (CID 139864420) is [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate.
What is the SMILES notation for [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate?
The canonical SMILES for [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate is CCCCCCCC[Sn](OC(=O)C(CC)CCCC)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC.
What is the InChIKey of [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate?
The InChIKey is HQIVRTRCWXUXBG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H16O2.C8H17.Sn/c3*1-3-5-6-7(4-2)8(9)10;1-3-5-7-8-6-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);1,3-8H2,2H3;/q;;;;+3/p-3.
What are the key properties of [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate?
[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate has a molecular weight of 661.55 g/mol, XLogP of 9.56, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate is sourced from PubChem (CID 139864420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).