tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol

C34H52O3 — CID 162856329

IUPACtetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
SMILESC#CC(O)C=CCCCCCCCCCC#CCCCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C34H52O3/c1-2-33(36)29-25-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-30-34(37)31-27-24-28-32-35/h1,25,29,33-37H,5-23,26,30,32H2
InChIKeyHTXRXCOJKJIOQI-UHFFFAOYSA-N
MW508.79 g/mol
LogP7.09
Rot. Bonds22

About tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol

tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol (PubChem CID 162856329) has the molecular formula C34H52O3 and a molecular weight of 508.79 g/mol. Its IUPAC name is tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol.

Molecular Properties

Compound Nametetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
PubChem CID162856329
Molecular FormulaC34H52O3
Molecular Weight508.79 g/mol
Exact Mass508.39
IUPAC Nametetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol
SMILESC#CC(O)C=CCCCCCCCCCC#CCCCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C34H52O3/c1-2-33(36)29-25-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-30-34(37)31-27-24-28-32-35/h1,25,29,33-37H,5-23,26,30,32H2
InChIKeyHTXRXCOJKJIOQI-UHFFFAOYSA-N
XLogP7.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 57.09
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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Related Compounds

pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
CID 163107012
(E)-3,28,33-trihydroxytritriacont-4-en-1,29,31-triyn-16-one
CID 10697103
hentriacont-28-en-2,4,16,30-tetrayne-1,6-diol
CID 72971928
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
19-methylicos-4-en-1-yn-3-ol
CID 1660

Frequently Asked Questions

What is the IUPAC name of tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol?
The IUPAC name of tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol (CID 162856329) is tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol.
What is the SMILES notation for tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol?
The canonical SMILES for tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol is C#CC(O)C=CCCCCCCCCCC#CCCCCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol?
The InChIKey is HTXRXCOJKJIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O3/c1-2-33(36)29-25-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-30-34(37)31-27-24-28-32-35/h1,25,29,33-37H,5-23,26,30,32H2.
What are the key properties of tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol?
tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol has a molecular weight of 508.79 g/mol, XLogP of 7.09, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriacont-30-en-2,4,19,33-tetrayne-1,6,32-triol is sourced from PubChem (CID 162856329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).