ethyl (17R)-17-hydroxyhenicos-15-ynoate

C23H42O3 — CID 87948046

IUPACethyl (17R)-17-hydroxyhenicos-15-ynoate
SMILESCCCC[C@@H](O)C#CCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C23H42O3/c1-3-5-19-22(24)20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-23(25)26-4-2/h22,24H,3-16,18-19,21H2,1-2H3/t22-/m1/s1
InChIKeySIZQMQWKDGJRTD-JOCHJYFZSA-N
MW366.59 g/mol
LogP6.18
Rot. Bonds17

About ethyl (17R)-17-hydroxyhenicos-15-ynoate

ethyl (17R)-17-hydroxyhenicos-15-ynoate (PubChem CID 87948046) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is ethyl (17R)-17-hydroxyhenicos-15-ynoate.

Molecular Properties

Compound Nameethyl (17R)-17-hydroxyhenicos-15-ynoate
PubChem CID87948046
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nameethyl (17R)-17-hydroxyhenicos-15-ynoate
SMILESCCCC[C@@H](O)C#CCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C23H42O3/c1-3-5-19-22(24)20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-23(25)26-4-2/h22,24H,3-16,18-19,21H2,1-2H3/t22-/m1/s1
InChIKeySIZQMQWKDGJRTD-JOCHJYFZSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.18
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 16-hydroxyicos-14-ynoate
CID 86215717
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 (17R)-17-hydroxyhenicos-15-ynoate?
The IUPAC name of ethyl (17R)-17-hydroxyhenicos-15-ynoate (CID 87948046) is ethyl (17R)-17-hydroxyhenicos-15-ynoate.
What is the SMILES notation for ethyl (17R)-17-hydroxyhenicos-15-ynoate?
The canonical SMILES for ethyl (17R)-17-hydroxyhenicos-15-ynoate is CCCC[C@@H](O)C#CCCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (17R)-17-hydroxyhenicos-15-ynoate?
The InChIKey is SIZQMQWKDGJRTD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H42O3/c1-3-5-19-22(24)20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-23(25)26-4-2/h22,24H,3-16,18-19,21H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (17R)-17-hydroxyhenicos-15-ynoate?
ethyl (17R)-17-hydroxyhenicos-15-ynoate has a molecular weight of 366.59 g/mol, XLogP of 6.18, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (17R)-17-hydroxyhenicos-15-ynoate is sourced from PubChem (CID 87948046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).