nonadecakis(decanoic acid);heptadecyl decanoate

C217H434O40 — CID 175591472

IUPACnonadecakis(decanoic acid);heptadecyl 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)O.CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/C27H54O2.19C10H20O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-29-27(28)25-23-21-19-10-8-6-4-2;19*1-2-3-4-5-6-7-8-9-10(11)12/h3-26H2,1-2H3;19*2-9H2,1H3,(H,11,12)
InChIKeyCZMVOLFHFAURCC-UHFFFAOYSA-N
MW3683.82 g/mol
LogP70.56
Rot. Bonds176

About nonadecakis(decanoic acid);heptadecyl decanoate

nonadecakis(decanoic acid);heptadecyl decanoate (PubChem CID 175591472) has the molecular formula C217H434O40 and a molecular weight of 3683.82 g/mol. Its IUPAC name is nonadecakis(decanoic acid);heptadecyl decanoate.

Molecular Properties

Compound Namenonadecakis(decanoic acid);heptadecyl decanoate
PubChem CID175591472
Molecular FormulaC217H434O40
Molecular Weight3683.82 g/mol
Exact Mass3681.19
IUPAC Namenonadecakis(decanoic acid);heptadecyl 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)O.CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/C27H54O2.19C10H20O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-29-27(28)25-23-21-19-10-8-6-4-2;19*1-2-3-4-5-6-7-8-9-10(11)12/h3-26H2,1-2H3;19*2-9H2,1H3,(H,11,12)
InChIKeyCZMVOLFHFAURCC-UHFFFAOYSA-N
XLogP70.56
TPSA735.00 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds176
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003683.82
LogP ≤ 570.56
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

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
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
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of nonadecakis(decanoic acid);heptadecyl decanoate?
The IUPAC name of nonadecakis(decanoic acid);heptadecyl decanoate (CID 175591472) is nonadecakis(decanoic acid);heptadecyl decanoate.
What is the SMILES notation for nonadecakis(decanoic acid);heptadecyl decanoate?
The canonical SMILES for nonadecakis(decanoic acid);heptadecyl 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)O.CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC.
What is the InChIKey of nonadecakis(decanoic acid);heptadecyl decanoate?
The InChIKey is CZMVOLFHFAURCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2.19C10H20O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-29-27(28)25-23-21-19-10-8-6-4-2;19*1-2-3-4-5-6-7-8-9-10(11)12/h3-26H2,1-2H3;19*2-9H2,1H3,(H,11,12).
What are the key properties of nonadecakis(decanoic acid);heptadecyl decanoate?
nonadecakis(decanoic acid);heptadecyl decanoate has a molecular weight of 3683.82 g/mol, XLogP of 70.56, 176 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecakis(decanoic acid);heptadecyl decanoate is sourced from PubChem (CID 175591472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).