8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid

C43H78O11 — CID 25213452

IUPAC8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
SMILESCCCCCCCCCCOC(=O)CC(O)CC(=O)OCCCCCCCC(=O)OCCCCCCCCCCCC(=O)OCCCCCCCC(=O)O
InChIInChI=1S/C43H78O11/c1-2-3-4-5-6-11-19-27-34-53-42(49)36-38(44)37-43(50)54-35-28-21-14-17-24-31-41(48)51-32-25-18-12-9-7-8-10-16-23-30-40(47)52-33-26-20-13-15-22-29-39(45)46/h38,44H,2-37H2,1H3,(H,45,46)
InChIKeyNLYXOGGJWMFUBS-UHFFFAOYSA-N
MW771.09 g/mol
LogP10.11
Rot. Bonds41

About 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid

8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid (PubChem CID 25213452) has the molecular formula C43H78O11 and a molecular weight of 771.09 g/mol. Its IUPAC name is 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid.

Molecular Properties

Compound Name8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
PubChem CID25213452
Molecular FormulaC43H78O11
Molecular Weight771.09 g/mol
Exact Mass770.55
IUPAC Name8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
SMILESCCCCCCCCCCOC(=O)CC(O)CC(=O)OCCCCCCCC(=O)OCCCCCCCCCCCC(=O)OCCCCCCCC(=O)O
InChIInChI=1S/C43H78O11/c1-2-3-4-5-6-11-19-27-34-53-42(49)36-38(44)37-43(50)54-35-28-21-14-17-24-31-41(48)51-32-25-18-12-9-7-8-10-16-23-30-40(47)52-33-26-20-13-15-22-29-39(45)46/h38,44H,2-37H2,1H3,(H,45,46)
InChIKeyNLYXOGGJWMFUBS-UHFFFAOYSA-N
XLogP10.11
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.09
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid?
The IUPAC name of 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid (CID 25213452) is 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid.
What is the SMILES notation for 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid?
The canonical SMILES for 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid is CCCCCCCCCCOC(=O)CC(O)CC(=O)OCCCCCCCC(=O)OCCCCCCCCCCCC(=O)OCCCCCCCC(=O)O.
What is the InChIKey of 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid?
The InChIKey is NLYXOGGJWMFUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O11/c1-2-3-4-5-6-11-19-27-34-53-42(49)36-38(44)37-43(50)54-35-28-21-14-17-24-31-41(48)51-32-25-18-12-9-7-8-10-16-23-30-40(47)52-33-26-20-13-15-22-29-39(45)46/h38,44H,2-37H2,1H3,(H,45,46).
What are the key properties of 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid?
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid has a molecular weight of 771.09 g/mol, XLogP of 10.11, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid is sourced from PubChem (CID 25213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).