(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol

C35H52O3 — CID 10553995

IUPAC(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol
SMILESC#CC(O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,3,5,26,30,34-38H,4,6,8,10-24,27,31,33H2/b5-3-,30-26+
InChIKeyRNVTVKPFFDDKNK-ANALKWBRSA-N
MW520.80 g/mol
LogP7.26
Rot. Bonds22

About (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol

(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol (PubChem CID 10553995) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol.

Molecular Properties

Compound Name(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol
PubChem CID10553995
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol
SMILESC#CC(O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,3,5,26,30,34-38H,4,6,8,10-24,27,31,33H2/b5-3-,30-26+
InChIKeyRNVTVKPFFDDKNK-ANALKWBRSA-N
XLogP7.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol?
The IUPAC name of (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol (CID 10553995) is (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol.
What is the SMILES notation for (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol?
The canonical SMILES for (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol is C#CC(O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol?
The InChIKey is RNVTVKPFFDDKNK-ANALKWBRSA-N. The full InChI is InChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,3,5,26,30,34-38H,4,6,8,10-24,27,31,33H2/b5-3-,30-26+.
What are the key properties of (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol?
(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol has a molecular weight of 520.80 g/mol, XLogP of 7.26, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol is sourced from PubChem (CID 10553995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).