(Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol

C26H44O2 — CID 10548347

IUPAC(Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol
SMILESCC(C)CCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C26H44O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3/b6-4-/t26-/m1/s1
InChIKeyPQJKCAKDOAODCG-YEDKSTMZSA-N
MW388.64 g/mol
LogP6.41
Rot. Bonds17

About (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol

(Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol (PubChem CID 10548347) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name(Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol
PubChem CID10548347
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name(Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol
SMILESCC(C)CCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C26H44O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3/b6-4-/t26-/m1/s1
InChIKeyPQJKCAKDOAODCG-YEDKSTMZSA-N
XLogP6.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol?
The IUPAC name of (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol (CID 10548347) is (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol.
What is the SMILES notation for (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol?
The canonical SMILES for (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol is CC(C)CCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO.
What is the InChIKey of (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol?
The InChIKey is PQJKCAKDOAODCG-YEDKSTMZSA-N. The full InChI is InChI=1S/C26H44O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3/b6-4-/t26-/m1/s1.
What are the key properties of (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol?
(Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol has a molecular weight of 388.64 g/mol, XLogP of 6.41, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-24-methylpentacos-16-en-2,4-diyne-1,6-diol is sourced from PubChem (CID 10548347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).