(5S,8R)-5,8-dihydroxydodec-6-ynoic acid

C12H20O4 — CID 24800367

IUPAC(5S,8R)-5,8-dihydroxydodec-6-ynoic acid
SMILESCCCC[C@@H](O)C#C[C@@H](O)CCCC(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyFFERRNKFKPTEJW-MNOVXSKESA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds7

About (5S,8R)-5,8-dihydroxydodec-6-ynoic acid

(5S,8R)-5,8-dihydroxydodec-6-ynoic acid (PubChem CID 24800367) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (5S,8R)-5,8-dihydroxydodec-6-ynoic acid.

Molecular Properties

Compound Name(5S,8R)-5,8-dihydroxydodec-6-ynoic acid
PubChem CID24800367
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(5S,8R)-5,8-dihydroxydodec-6-ynoic acid
SMILESCCCC[C@@H](O)C#C[C@@H](O)CCCC(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyFFERRNKFKPTEJW-MNOVXSKESA-N
XLogP1.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-5,8-dihydroxydodec-6-ynoic acid?
The IUPAC name of (5S,8R)-5,8-dihydroxydodec-6-ynoic acid (CID 24800367) is (5S,8R)-5,8-dihydroxydodec-6-ynoic acid.
What is the SMILES notation for (5S,8R)-5,8-dihydroxydodec-6-ynoic acid?
The canonical SMILES for (5S,8R)-5,8-dihydroxydodec-6-ynoic acid is CCCC[C@@H](O)C#C[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,8R)-5,8-dihydroxydodec-6-ynoic acid?
The InChIKey is FFERRNKFKPTEJW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (5S,8R)-5,8-dihydroxydodec-6-ynoic acid?
(5S,8R)-5,8-dihydroxydodec-6-ynoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-5,8-dihydroxydodec-6-ynoic acid is sourced from PubChem (CID 24800367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).