octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)

C216H432O40 — CID 174052899

IUPACoctadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/2C18H36O2.18C10H20O2/c2*1-4-7-9-10-11-12-13-15-18(19)20-16-17(6-3)14-8-5-2;18*1-2-3-4-5-6-7-8-9-10(11)12/h2*17H,4-16H2,1-3H3;18*2-9H2,1H3,(H,11,12)
InChIKeyBKURIANDPFXEKD-UHFFFAOYSA-N
MW3669.79 g/mol
LogP69.58
Rot. Bonds172

About octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)

octadecakis(decanoic acid);bis(2-ethylhexyl decanoate) (PubChem CID 174052899) has the molecular formula C216H432O40 and a molecular weight of 3669.79 g/mol. Its IUPAC name is octadecakis(decanoic acid);bis(2-ethylhexyl decanoate).

Molecular Properties

Compound Nameoctadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
PubChem CID174052899
Molecular FormulaC216H432O40
Molecular Weight3669.79 g/mol
Exact Mass3667.18
IUPAC Nameoctadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/2C18H36O2.18C10H20O2/c2*1-4-7-9-10-11-12-13-15-18(19)20-16-17(6-3)14-8-5-2;18*1-2-3-4-5-6-7-8-9-10(11)12/h2*17H,4-16H2,1-3H3;18*2-9H2,1H3,(H,11,12)
InChIKeyBKURIANDPFXEKD-UHFFFAOYSA-N
XLogP69.58
TPSA724.00 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds172
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003669.79
LogP ≤ 569.58
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
CID 121376570
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703

Frequently Asked Questions

What is the IUPAC name of octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)?
The IUPAC name of octadecakis(decanoic acid);bis(2-ethylhexyl decanoate) (CID 174052899) is octadecakis(decanoic acid);bis(2-ethylhexyl decanoate).
What is the SMILES notation for octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)?
The canonical SMILES for octadecakis(decanoic acid);bis(2-ethylhexyl decanoate) is CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)?
The InChIKey is BKURIANDPFXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.18C10H20O2/c2*1-4-7-9-10-11-12-13-15-18(19)20-16-17(6-3)14-8-5-2;18*1-2-3-4-5-6-7-8-9-10(11)12/h2*17H,4-16H2,1-3H3;18*2-9H2,1H3,(H,11,12).
What are the key properties of octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)?
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate) has a molecular weight of 3669.79 g/mol, XLogP of 69.58, 172 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for octadecakis(decanoic acid);bis(2-ethylhexyl decanoate) is sourced from PubChem (CID 174052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).