ethyl 2-hydroxy-16-methylicos-14-ynoate

C23H42O3 — CID 91501871

IUPACethyl 2-hydroxy-16-methylicos-14-ynoate
SMILESCCCCC(C)C#CCCCCCCCCCCCC(O)C(=O)OCC
InChIInChI=1S/C23H42O3/c1-4-6-18-21(3)19-16-14-12-10-8-7-9-11-13-15-17-20-22(24)23(25)26-5-2/h21-22,24H,4-15,17-18,20H2,1-3H3
InChIKeyKERSYCOKOKXVKU-UHFFFAOYSA-N
MW366.59 g/mol
LogP6.03
Rot. Bonds16

About ethyl 2-hydroxy-16-methylicos-14-ynoate

ethyl 2-hydroxy-16-methylicos-14-ynoate (PubChem CID 91501871) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is ethyl 2-hydroxy-16-methylicos-14-ynoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-16-methylicos-14-ynoate
PubChem CID91501871
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nameethyl 2-hydroxy-16-methylicos-14-ynoate
SMILESCCCCC(C)C#CCCCCCCCCCCCC(O)C(=O)OCC
InChIInChI=1S/C23H42O3/c1-4-6-18-21(3)19-16-14-12-10-8-7-9-11-13-15-17-20-22(24)23(25)26-5-2/h21-22,24H,4-15,17-18,20H2,1-3H3
InChIKeyKERSYCOKOKXVKU-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.03
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 (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-hydroxyheptanoate
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ethyl (17R)-17-hydroxyhenicos-15-ynoate
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ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
CID 87985186
ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl 2-hydroxydec-4-ynoate
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ethyl 3-hydroxy-2-methylideneundec-4-ynoate
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octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-16-methylicos-14-ynoate?
The IUPAC name of ethyl 2-hydroxy-16-methylicos-14-ynoate (CID 91501871) is ethyl 2-hydroxy-16-methylicos-14-ynoate.
What is the SMILES notation for ethyl 2-hydroxy-16-methylicos-14-ynoate?
The canonical SMILES for ethyl 2-hydroxy-16-methylicos-14-ynoate is CCCCC(C)C#CCCCCCCCCCCCC(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-16-methylicos-14-ynoate?
The InChIKey is KERSYCOKOKXVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-4-6-18-21(3)19-16-14-12-10-8-7-9-11-13-15-17-20-22(24)23(25)26-5-2/h21-22,24H,4-15,17-18,20H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-16-methylicos-14-ynoate?
ethyl 2-hydroxy-16-methylicos-14-ynoate has a molecular weight of 366.59 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-16-methylicos-14-ynoate is sourced from PubChem (CID 91501871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).