ethyl 5-hydroxyhexadecanoate

C18H36O3 — CID 171612820

IUPACethyl 5-hydroxyhexadecanoate
SMILESCCCCCCCCCCCC(O)CCCC(=O)OCC
InChIInChI=1S/C18H36O3/c1-3-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21-4-2/h17,19H,3-16H2,1-2H3
InChIKeyWMAUYVLSCZZVBH-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.00
Rot. Bonds15

About ethyl 5-hydroxyhexadecanoate

ethyl 5-hydroxyhexadecanoate (PubChem CID 171612820) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is ethyl 5-hydroxyhexadecanoate.

Molecular Properties

Compound Nameethyl 5-hydroxyhexadecanoate
PubChem CID171612820
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Nameethyl 5-hydroxyhexadecanoate
SMILESCCCCCCCCCCCC(O)CCCC(=O)OCC
InChIInChI=1S/C18H36O3/c1-3-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21-4-2/h17,19H,3-16H2,1-2H3
InChIKeyWMAUYVLSCZZVBH-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.00
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

ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl (5R)-5-hydroxynonanoate
CID 118890324
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxyhexadecanoate?
The IUPAC name of ethyl 5-hydroxyhexadecanoate (CID 171612820) is ethyl 5-hydroxyhexadecanoate.
What is the SMILES notation for ethyl 5-hydroxyhexadecanoate?
The canonical SMILES for ethyl 5-hydroxyhexadecanoate is CCCCCCCCCCCC(O)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-hydroxyhexadecanoate?
The InChIKey is WMAUYVLSCZZVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21-4-2/h17,19H,3-16H2,1-2H3.
What are the key properties of ethyl 5-hydroxyhexadecanoate?
ethyl 5-hydroxyhexadecanoate has a molecular weight of 300.48 g/mol, XLogP of 5.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxyhexadecanoate is sourced from PubChem (CID 171612820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).