(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol

C31H48O2 — CID 11408374

IUPAC(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol
SMILESC#C/C=C\CCCCCCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C31H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,15-16,31-33H,5-14,17-23,25,28,30H2/b4-3-,16-15-/t31-/m1/s1
InChIKeyQTDVGQSMCLKQMP-VJKYYWCWSA-N
MW452.72 g/mol
LogP7.50
Rot. Bonds21

About (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol

(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol (PubChem CID 11408374) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol.

Molecular Properties

Compound Name(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol
PubChem CID11408374
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol
SMILESC#C/C=C\CCCCCCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C31H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,15-16,31-33H,5-14,17-23,25,28,30H2/b4-3-,16-15-/t31-/m1/s1
InChIKeyQTDVGQSMCLKQMP-VJKYYWCWSA-N
XLogP7.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.50
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 (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol?
The IUPAC name of (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol (CID 11408374) is (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol.
What is the SMILES notation for (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol?
The canonical SMILES for (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol is C#C/C=C\CCCCCCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO.
What is the InChIKey of (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol?
The InChIKey is QTDVGQSMCLKQMP-VJKYYWCWSA-N. The full InChI is InChI=1S/C31H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-31(33)29-26-24-27-30-32/h1,3-4,15-16,31-33H,5-14,17-23,25,28,30H2/b4-3-,16-15-/t31-/m1/s1.
What are the key properties of (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol?
(6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol has a molecular weight of 452.72 g/mol, XLogP of 7.50, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6-diol is sourced from PubChem (CID 11408374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).