(17R)-17-hydroxyhenicos-2-ynoic acid

C21H38O3 — CID 91327191

IUPAC(17R)-17-hydroxyhenicos-2-ynoic acid
SMILESCCCC[C@@H](O)CCCCCCCCCCCCCC#CC(=O)O
InChIInChI=1S/C21H38O3/c1-2-3-17-20(22)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-21(23)24/h20,22H,2-15,17-18H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyXIPJDXHEKHCBPL-HXUWFJFHSA-N
MW338.53 g/mol
LogP5.70
Rot. Bonds16

About (17R)-17-hydroxyhenicos-2-ynoic acid

(17R)-17-hydroxyhenicos-2-ynoic acid (PubChem CID 91327191) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (17R)-17-hydroxyhenicos-2-ynoic acid.

Molecular Properties

Compound Name(17R)-17-hydroxyhenicos-2-ynoic acid
PubChem CID91327191
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(17R)-17-hydroxyhenicos-2-ynoic acid
SMILESCCCC[C@@H](O)CCCCCCCCCCCCCC#CC(=O)O
InChIInChI=1S/C21H38O3/c1-2-3-17-20(22)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-21(23)24/h20,22H,2-15,17-18H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyXIPJDXHEKHCBPL-HXUWFJFHSA-N
XLogP5.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

heptadec-2-ynoic acid
CID 22600366
10-oxohexadec-2-ynoic acid
CID 123950800
(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)
CID 175694524
acetic acid;nonan-5-ol
CID 53445479
6-hept-2-ynyltrideca-2,8-diynoic acid
CID 132537408
(5S)-octadecan-5-ol
CID 98231191
tritetracontan-5-ol
CID 162898528
icosane-5,11-diol
CID 170722582
icosane-5,10-diol
CID 170722579
21-hydroxypentacosanoic acid
CID 169277058
4-hydroxydec-2-ynoic acid
CID 86013126
(4R)-4-hydroxyheptadec-2-ynoic acid
CID 129385754

Frequently Asked Questions

What is the IUPAC name of (17R)-17-hydroxyhenicos-2-ynoic acid?
The IUPAC name of (17R)-17-hydroxyhenicos-2-ynoic acid (CID 91327191) is (17R)-17-hydroxyhenicos-2-ynoic acid.
What is the SMILES notation for (17R)-17-hydroxyhenicos-2-ynoic acid?
The canonical SMILES for (17R)-17-hydroxyhenicos-2-ynoic acid is CCCC[C@@H](O)CCCCCCCCCCCCCC#CC(=O)O.
What is the InChIKey of (17R)-17-hydroxyhenicos-2-ynoic acid?
The InChIKey is XIPJDXHEKHCBPL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H38O3/c1-2-3-17-20(22)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-21(23)24/h20,22H,2-15,17-18H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (17R)-17-hydroxyhenicos-2-ynoic acid?
(17R)-17-hydroxyhenicos-2-ynoic acid has a molecular weight of 338.53 g/mol, XLogP of 5.70, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-hydroxyhenicos-2-ynoic acid is sourced from PubChem (CID 91327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).