nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate

C240H480O42 — CID 175591452

IUPACnonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
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)O.CCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2.C12H24O2.19C10H20O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12(13)14-4-2;19*1-2-3-4-5-6-7-8-9-10(11)12/h3-37H2,1-2H3;3-11H2,1-2H3;19*2-9H2,1H3,(H,11,12)
InChIKeyPGNXRISMQKWTAA-UHFFFAOYSA-N
MW4038.44 g/mol
LogP78.55
Rot. Bonds196

About nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate

nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate (PubChem CID 175591452) has the molecular formula C240H480O42 and a molecular weight of 4038.44 g/mol. Its IUPAC name is nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate.

Molecular Properties

Compound Namenonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
PubChem CID175591452
Molecular FormulaC240H480O42
Molecular Weight4038.44 g/mol
Exact Mass4035.54
IUPAC Namenonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
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)O.CCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2.C12H24O2.19C10H20O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12(13)14-4-2;19*1-2-3-4-5-6-7-8-9-10(11)12/h3-37H2,1-2H3;3-11H2,1-2H3;19*2-9H2,1H3,(H,11,12)
InChIKeyPGNXRISMQKWTAA-UHFFFAOYSA-N
XLogP78.55
TPSA761.30 Ų
H-Bond Donors19
H-Bond Acceptors23
Rotatable Bonds196
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004038.44
LogP ≤ 578.55
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate?
The IUPAC name of nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate (CID 175591452) is nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate.
What is the SMILES notation for nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate?
The canonical SMILES for nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate 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)O.CCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate?
The InChIKey is PGNXRISMQKWTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2.C12H24O2.19C10H20O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12(13)14-4-2;19*1-2-3-4-5-6-7-8-9-10(11)12/h3-37H2,1-2H3;3-11H2,1-2H3;19*2-9H2,1H3,(H,11,12).
What are the key properties of nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate?
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate has a molecular weight of 4038.44 g/mol, XLogP of 78.55, 196 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate is sourced from PubChem (CID 175591452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).