hexadecyl 4-hydroxybutanoate

C20H40O3 — CID 14997818

IUPAChexadecyl 4-hydroxybutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h21H,2-19H2,1H3
InChIKeyCUUHEAQDLYQVGG-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.78
Rot. Bonds18

About hexadecyl 4-hydroxybutanoate

hexadecyl 4-hydroxybutanoate (PubChem CID 14997818) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is hexadecyl 4-hydroxybutanoate.

Molecular Properties

Compound Namehexadecyl 4-hydroxybutanoate
PubChem CID14997818
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Namehexadecyl 4-hydroxybutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h21H,2-19H2,1H3
InChIKeyCUUHEAQDLYQVGG-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.78
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
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
nonyl 3-hydroxypropanoate
CID 139821975
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-hydroxybutanoate?
The IUPAC name of hexadecyl 4-hydroxybutanoate (CID 14997818) is hexadecyl 4-hydroxybutanoate.
What is the SMILES notation for hexadecyl 4-hydroxybutanoate?
The canonical SMILES for hexadecyl 4-hydroxybutanoate is CCCCCCCCCCCCCCCCOC(=O)CCCO.
What is the InChIKey of hexadecyl 4-hydroxybutanoate?
The InChIKey is CUUHEAQDLYQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h21H,2-19H2,1H3.
What are the key properties of hexadecyl 4-hydroxybutanoate?
hexadecyl 4-hydroxybutanoate has a molecular weight of 328.54 g/mol, XLogP of 5.78, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-hydroxybutanoate is sourced from PubChem (CID 14997818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).