triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol

C30H44O2 — CID 54004088

IUPACtriaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
SMILESC#CC(O)C=CCCCCCCC#CCC=CCCCCCCCCCC=CC(O)C#C
InChIInChI=1S/C30H44O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-9,11,13-24H2
InChIKeyKNPRZNJIIPJQLW-UHFFFAOYSA-N
MW436.68 g/mol
LogP6.89
Rot. Bonds19

About triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol

triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol (PubChem CID 54004088) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol.

Molecular Properties

Compound Nametriaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
PubChem CID54004088
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Nametriaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
SMILESC#CC(O)C=CCCCCCCC#CCC=CCCCCCCCCCC=CC(O)C#C
InChIInChI=1S/C30H44O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-9,11,13-24H2
InChIKeyKNPRZNJIIPJQLW-UHFFFAOYSA-N
XLogP6.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 56.89
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

29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 163110324
(16Z,27E)-29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 171119949
(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
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
(3S,4E)-docosa-4,15-dien-1-yn-3-ol
CID 163029238
icosa-4,13-dien-1-yn-3-ol
CID 163112599
tricosa-4,16-dien-1-yn-3-ol
CID 163109025
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106

Frequently Asked Questions

What is the IUPAC name of triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol?
The IUPAC name of triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol (CID 54004088) is triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol.
What is the SMILES notation for triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol?
The canonical SMILES for triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol is C#CC(O)C=CCCCCCCC#CCC=CCCCCCCCCCC=CC(O)C#C.
What is the InChIKey of triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol?
The InChIKey is KNPRZNJIIPJQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-9,11,13-24H2.
What are the key properties of triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol?
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol has a molecular weight of 436.68 g/mol, XLogP of 6.89, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol is sourced from PubChem (CID 54004088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).