16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid

C34H64O7 — CID 152747526

IUPAC16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCOC(=O)OCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H64O7/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-33(37)40-31-41-34(38)39-30-27-24-21-18-15-12-9-11-13-16-19-22-25-28-32(35)36/h2-31H2,1H3,(H,35,36)
InChIKeyIHGIIPOHLBRACF-UHFFFAOYSA-N
MW584.88 g/mol
LogP10.67
Rot. Bonds32

About 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid

16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid (PubChem CID 152747526) has the molecular formula C34H64O7 and a molecular weight of 584.88 g/mol. Its IUPAC name is 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid.

Molecular Properties

Compound Name16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid
PubChem CID152747526
Molecular FormulaC34H64O7
Molecular Weight584.88 g/mol
Exact Mass584.47
IUPAC Name16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCOC(=O)OCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H64O7/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-33(37)40-31-41-34(38)39-30-27-24-21-18-15-12-9-11-13-16-19-22-25-28-32(35)36/h2-31H2,1H3,(H,35,36)
InChIKeyIHGIIPOHLBRACF-UHFFFAOYSA-N
XLogP10.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

12-heptoxycarbonyloxydodecanoic acid
CID 57225474
6-octacosoxy-6-oxohexanoic acid
CID 154142951
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
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750

Frequently Asked Questions

What is the IUPAC name of 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid?
The IUPAC name of 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid (CID 152747526) is 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid.
What is the SMILES notation for 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid?
The canonical SMILES for 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)OCOC(=O)OCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid?
The InChIKey is IHGIIPOHLBRACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O7/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-33(37)40-31-41-34(38)39-30-27-24-21-18-15-12-9-11-13-16-19-22-25-28-32(35)36/h2-31H2,1H3,(H,35,36).
What are the key properties of 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid?
16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid has a molecular weight of 584.88 g/mol, XLogP of 10.67, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid is sourced from PubChem (CID 152747526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).