16-hydroxyhexadecyl dodecanoate

C28H56O3 — CID 166098146

IUPAC16-hydroxyhexadecyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C28H56O3/c1-2-3-4-5-6-13-16-19-22-25-28(30)31-27-24-21-18-15-12-10-8-7-9-11-14-17-20-23-26-29/h29H,2-27H2,1H3
InChIKeyQDFSVMVSGAFJEB-UHFFFAOYSA-N
MW440.75 g/mol
LogP8.90
Rot. Bonds26

About 16-hydroxyhexadecyl dodecanoate

16-hydroxyhexadecyl dodecanoate (PubChem CID 166098146) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is 16-hydroxyhexadecyl dodecanoate.

Molecular Properties

Compound Name16-hydroxyhexadecyl dodecanoate
PubChem CID166098146
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Name16-hydroxyhexadecyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C28H56O3/c1-2-3-4-5-6-13-16-19-22-25-28(30)31-27-24-21-18-15-12-10-8-7-9-11-14-17-20-23-26-29/h29H,2-27H2,1H3
InChIKeyQDFSVMVSGAFJEB-UHFFFAOYSA-N
XLogP8.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 58.90
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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Related Compounds

12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
hexadecyl 4-hydroxybutanoate
CID 14997818
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyhexadecyl dodecanoate?
The IUPAC name of 16-hydroxyhexadecyl dodecanoate (CID 166098146) is 16-hydroxyhexadecyl dodecanoate.
What is the SMILES notation for 16-hydroxyhexadecyl dodecanoate?
The canonical SMILES for 16-hydroxyhexadecyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCO.
What is the InChIKey of 16-hydroxyhexadecyl dodecanoate?
The InChIKey is QDFSVMVSGAFJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-2-3-4-5-6-13-16-19-22-25-28(30)31-27-24-21-18-15-12-10-8-7-9-11-14-17-20-23-26-29/h29H,2-27H2,1H3.
What are the key properties of 16-hydroxyhexadecyl dodecanoate?
16-hydroxyhexadecyl dodecanoate has a molecular weight of 440.75 g/mol, XLogP of 8.90, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyhexadecyl dodecanoate is sourced from PubChem (CID 166098146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).