pentadecanoyl hexadecanoate

C31H60O3 — CID 87499774

IUPACpentadecanoyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyIRBGMWBKBYYXCQ-UHFFFAOYSA-N
MW480.82 g/mol
LogP10.63
Rot. Bonds27

About pentadecanoyl hexadecanoate

pentadecanoyl hexadecanoate (PubChem CID 87499774) has the molecular formula C31H60O3 and a molecular weight of 480.82 g/mol. Its IUPAC name is pentadecanoyl hexadecanoate.

Molecular Properties

Compound Namepentadecanoyl hexadecanoate
PubChem CID87499774
Molecular FormulaC31H60O3
Molecular Weight480.82 g/mol
Exact Mass480.45
IUPAC Namepentadecanoyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyIRBGMWBKBYYXCQ-UHFFFAOYSA-N
XLogP10.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of pentadecanoyl hexadecanoate?
The IUPAC name of pentadecanoyl hexadecanoate (CID 87499774) is pentadecanoyl hexadecanoate.
What is the SMILES notation for pentadecanoyl hexadecanoate?
The canonical SMILES for pentadecanoyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of pentadecanoyl hexadecanoate?
The InChIKey is IRBGMWBKBYYXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of pentadecanoyl hexadecanoate?
pentadecanoyl hexadecanoate has a molecular weight of 480.82 g/mol, XLogP of 10.63, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecanoyl hexadecanoate is sourced from PubChem (CID 87499774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).