(3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid

C33H64O4 — CID 91534444

IUPAC(3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)37-30-31(29-32(34)35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35)/t31-/m1/s1
InChIKeyFOBNJDUDOHECMG-WJOKGBTCSA-N
MW524.87 g/mol
LogP10.80
Rot. Bonds30

About (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid

(3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid (PubChem CID 91534444) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid.

Molecular Properties

Compound Name(3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid
PubChem CID91534444
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name(3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)37-30-31(29-32(34)35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35)/t31-/m1/s1
InChIKeyFOBNJDUDOHECMG-WJOKGBTCSA-N
XLogP10.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid?
The IUPAC name of (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid (CID 91534444) is (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid.
What is the SMILES notation for (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid?
The canonical SMILES for (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](CCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid?
The InChIKey is FOBNJDUDOHECMG-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)37-30-31(29-32(34)35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35)/t31-/m1/s1.
What are the key properties of (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid?
(3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid has a molecular weight of 524.87 g/mol, XLogP of 10.80, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hexadecanoyloxymethyl)hexadecanoic acid is sourced from PubChem (CID 91534444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).