2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate

C22H44O5 — CID 101287178

IUPAC2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
SMILESCCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C22H44O5/c1-2-22(18-24,19-25)20-27-21(26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23/h23-25H,2-20H2,1H3
InChIKeyBRFCLNTXNKNXFJ-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.36
Rot. Bonds20

About 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate

2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate (PubChem CID 101287178) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
PubChem CID101287178
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Name2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
SMILESCCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C22H44O5/c1-2-22(18-24,19-25)20-27-21(26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23/h23-25H,2-20H2,1H3
InChIKeyBRFCLNTXNKNXFJ-UHFFFAOYSA-N
XLogP4.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate (CID 101287178) is 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate is CCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCO.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate?
The InChIKey is BRFCLNTXNKNXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5/c1-2-22(18-24,19-25)20-27-21(26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23/h23-25H,2-20H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate?
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate has a molecular weight of 388.59 g/mol, XLogP of 4.36, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate is sourced from PubChem (CID 101287178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).