ethyl 9-hydroxyhexadecanoate

C18H36O3 — CID 129223650

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

About ethyl 9-hydroxyhexadecanoate

ethyl 9-hydroxyhexadecanoate (PubChem CID 129223650) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is ethyl 9-hydroxyhexadecanoate.

Molecular Properties

Compound Nameethyl 9-hydroxyhexadecanoate
PubChem CID129223650
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Nameethyl 9-hydroxyhexadecanoate
SMILESCCCCCCCC(O)CCCCCCCC(=O)OCC
InChIInChI=1S/C18H36O3/c1-3-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21-4-2/h17,19H,3-16H2,1-2H3
InChIKeyIBJTUUXXNMAUTP-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 5-hydroxyhexadecanoate
CID 171612820
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 undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 9-hydroxyhexadecanoate?
The IUPAC name of ethyl 9-hydroxyhexadecanoate (CID 129223650) is ethyl 9-hydroxyhexadecanoate.
What is the SMILES notation for ethyl 9-hydroxyhexadecanoate?
The canonical SMILES for ethyl 9-hydroxyhexadecanoate is CCCCCCCC(O)CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 9-hydroxyhexadecanoate?
The InChIKey is IBJTUUXXNMAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21-4-2/h17,19H,3-16H2,1-2H3.
What are the key properties of ethyl 9-hydroxyhexadecanoate?
ethyl 9-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 9-hydroxyhexadecanoate is sourced from PubChem (CID 129223650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).