ethyl 16-hydroxyicos-14-ynoate

C22H40O3 — CID 86215717

IUPACethyl 16-hydroxyicos-14-ynoate
SMILESCCCCC(O)C#CCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C22H40O3/c1-3-5-18-21(23)19-16-14-12-10-8-6-7-9-11-13-15-17-20-22(24)25-4-2/h21,23H,3-15,17-18,20H2,1-2H3
InChIKeyRQUZIGQPVJUUAZ-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.79
Rot. Bonds16

About ethyl 16-hydroxyicos-14-ynoate

ethyl 16-hydroxyicos-14-ynoate (PubChem CID 86215717) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is ethyl 16-hydroxyicos-14-ynoate.

Molecular Properties

Compound Nameethyl 16-hydroxyicos-14-ynoate
PubChem CID86215717
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Nameethyl 16-hydroxyicos-14-ynoate
SMILESCCCCC(O)C#CCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C22H40O3/c1-3-5-18-21(23)19-16-14-12-10-8-6-7-9-11-13-15-17-20-22(24)25-4-2/h21,23H,3-15,17-18,20H2,1-2H3
InChIKeyRQUZIGQPVJUUAZ-UHFFFAOYSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
CID 87985186
ethyl 9,9-dibutoxynon-7-ynoate
CID 138520163
methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
ethyl 13-cyanotridecanoate
CID 66560763
ethyl undec-5-ynoate
CID 135056494
ethyl 6-cyanohexanoate
CID 24976
icosa-6,15-diyn-5-ol
CID 18710567
ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate
CID 11812276
ethyl 6-pentylpentadecanoate
CID 86165388
(16R)-16-hydroxyicos-14-ynenitrile
CID 87985240

Frequently Asked Questions

What is the IUPAC name of ethyl 16-hydroxyicos-14-ynoate?
The IUPAC name of ethyl 16-hydroxyicos-14-ynoate (CID 86215717) is ethyl 16-hydroxyicos-14-ynoate.
What is the SMILES notation for ethyl 16-hydroxyicos-14-ynoate?
The canonical SMILES for ethyl 16-hydroxyicos-14-ynoate is CCCCC(O)C#CCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 16-hydroxyicos-14-ynoate?
The InChIKey is RQUZIGQPVJUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-18-21(23)19-16-14-12-10-8-6-7-9-11-13-15-17-20-22(24)25-4-2/h21,23H,3-15,17-18,20H2,1-2H3.
What are the key properties of ethyl 16-hydroxyicos-14-ynoate?
ethyl 16-hydroxyicos-14-ynoate has a molecular weight of 352.56 g/mol, XLogP of 5.79, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-hydroxyicos-14-ynoate is sourced from PubChem (CID 86215717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).