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

C25H42O2 — CID 10547449

IUPAC(Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,25-27H,2-8,11-17,19,22,24H2,1H3/b10-9-/t25-/m1/s1
InChIKeyNKDFAYUSKHUVJW-HAAQQRBASA-N
MW374.61 g/mol
LogP6.16
Rot. Bonds17

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

(Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol (PubChem CID 10547449) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name(Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol
PubChem CID10547449
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,25-27H,2-8,11-17,19,22,24H2,1H3/b10-9-/t25-/m1/s1
InChIKeyNKDFAYUSKHUVJW-HAAQQRBASA-N
XLogP6.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.16
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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Related Compounds

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CID 44138864
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Virol C
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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol?
The IUPAC name of (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol (CID 10547449) is (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol.
What is the SMILES notation for (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol?
The canonical SMILES for (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol is CCCCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO.
What is the InChIKey of (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol?
The InChIKey is NKDFAYUSKHUVJW-HAAQQRBASA-N. The full InChI is InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,25-27H,2-8,11-17,19,22,24H2,1H3/b10-9-/t25-/m1/s1.
What are the key properties of (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol?
(Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol has a molecular weight of 374.61 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-pentacos-16-en-2,4-diyne-1,6-diol is sourced from PubChem (CID 10547449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).