hexadecyl octadecanoate;bis(octadecanoic acid)

C70H140O6 — CID 175591464

IUPAChexadecyl octadecanoate;bis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H68O2.2C18H36O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-33H2,1-2H3;2*2-17H2,1H3,(H,19,20)
InChIKeyKOMWUIDGIXPXLY-UHFFFAOYSA-N
MW1077.88 g/mol
LogP24.94
Rot. Bonds63

About hexadecyl octadecanoate;bis(octadecanoic acid)

hexadecyl octadecanoate;bis(octadecanoic acid) (PubChem CID 175591464) has the molecular formula C70H140O6 and a molecular weight of 1077.88 g/mol. Its IUPAC name is hexadecyl octadecanoate;bis(octadecanoic acid).

Molecular Properties

Compound Namehexadecyl octadecanoate;bis(octadecanoic acid)
PubChem CID175591464
Molecular FormulaC70H140O6
Molecular Weight1077.88 g/mol
Exact Mass1077.06
IUPAC Namehexadecyl octadecanoate;bis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H68O2.2C18H36O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-33H2,1-2H3;2*2-17H2,1H3,(H,19,20)
InChIKeyKOMWUIDGIXPXLY-UHFFFAOYSA-N
XLogP24.94
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds63
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.88
LogP ≤ 524.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 hexadecyl octadecanoate;bis(octadecanoic acid)?
The IUPAC name of hexadecyl octadecanoate;bis(octadecanoic acid) (CID 175591464) is hexadecyl octadecanoate;bis(octadecanoic acid).
What is the SMILES notation for hexadecyl octadecanoate;bis(octadecanoic acid)?
The canonical SMILES for hexadecyl octadecanoate;bis(octadecanoic acid) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl octadecanoate;bis(octadecanoic acid)?
The InChIKey is KOMWUIDGIXPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2.2C18H36O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-33H2,1-2H3;2*2-17H2,1H3,(H,19,20).
What are the key properties of hexadecyl octadecanoate;bis(octadecanoic acid)?
hexadecyl octadecanoate;bis(octadecanoic acid) has a molecular weight of 1077.88 g/mol, XLogP of 24.94, 63 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl octadecanoate;bis(octadecanoic acid) is sourced from PubChem (CID 175591464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).