6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid

C92H180O8 — CID 175973785

IUPAC6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H98O4.C42H82O4/c51-49(52)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50(53)54;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(43)45-39-35-31-32-36-40-46-42(44)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-48H2,(H,51,52)(H,53,54);3-40H2,1-2H3
InChIKeyPDDATABQMNCRKS-UHFFFAOYSA-N
MW1414.44 g/mol
LogP32.04
Rot. Bonds88

About 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid

6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid (PubChem CID 175973785) has the molecular formula C92H180O8 and a molecular weight of 1414.44 g/mol. Its IUPAC name is 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid.

Molecular Properties

Compound Name6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
PubChem CID175973785
Molecular FormulaC92H180O8
Molecular Weight1414.44 g/mol
Exact Mass1413.37
IUPAC Name6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H98O4.C42H82O4/c51-49(52)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50(53)54;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(43)45-39-35-31-32-36-40-46-42(44)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-48H2,(H,51,52)(H,53,54);3-40H2,1-2H3
InChIKeyPDDATABQMNCRKS-UHFFFAOYSA-N
XLogP32.04
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds88
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.44
LogP ≤ 532.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid?
The IUPAC name of 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid (CID 175973785) is 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid.
What is the SMILES notation for 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid?
The canonical SMILES for 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid is CCCCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid?
The InChIKey is PDDATABQMNCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O4.C42H82O4/c51-49(52)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50(53)54;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(43)45-39-35-31-32-36-40-46-42(44)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-48H2,(H,51,52)(H,53,54);3-40H2,1-2H3.
What are the key properties of 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid?
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid has a molecular weight of 1414.44 g/mol, XLogP of 32.04, 88 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid is sourced from PubChem (CID 175973785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).