ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate

C21H38O4 — CID 87985186

IUPACethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
SMILESCCCC[C@@H](O)C#CCCCCCCCCCCOCC(=O)OCC
InChIInChI=1S/C21H38O4/c1-3-5-16-20(22)17-14-12-10-8-6-7-9-11-13-15-18-24-19-21(23)25-4-2/h20,22H,3-13,15-16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyOOCDHSWIWLTXHO-HXUWFJFHSA-N
MW354.53 g/mol
LogP4.63
Rot. Bonds16

About ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate

ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate (PubChem CID 87985186) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
PubChem CID87985186
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
SMILESCCCC[C@@H](O)C#CCCCCCCCCCCOCC(=O)OCC
InChIInChI=1S/C21H38O4/c1-3-5-16-20(22)17-14-12-10-8-6-7-9-11-13-15-18-24-19-21(23)25-4-2/h20,22H,3-13,15-16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyOOCDHSWIWLTXHO-HXUWFJFHSA-N
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl 2-butoxyacetate
CID 14419651
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
CID 14298877
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871
heptacos-10-yn-9-ol
CID 11058298
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
(6R)-1-(methoxymethoxy)dodec-4-yn-6-ol
CID 10657813
ethyl 9,9-dibutoxynon-7-ynoate
CID 138520163
(6S)-6-hydroxydec-4-ynoic acid
CID 162981215
ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate
CID 11812276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate?
The IUPAC name of ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate (CID 87985186) is ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate.
What is the SMILES notation for ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate?
The canonical SMILES for ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate is CCCC[C@@H](O)C#CCCCCCCCCCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate?
The InChIKey is OOCDHSWIWLTXHO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-16-20(22)17-14-12-10-8-6-7-9-11-13-15-18-24-19-21(23)25-4-2/h20,22H,3-13,15-16,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate?
ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate has a molecular weight of 354.53 g/mol, XLogP of 4.63, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate is sourced from PubChem (CID 87985186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).