tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol

C43H74O2 — CID 78410195

IUPACtritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
SMILESC#CCC(O)=CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC=CC(O)C#C
InChIInChI=1S/C43H74O2/c1-3-39-43(45)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-42(44)4-2/h1-2,19,21,37,40-42,44-45H,5-18,20,22-36,38-39H2
InChIKeyRRHHTWHYSHWOAP-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.65
Rot. Bonds35

About tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol

tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol (PubChem CID 78410195) has the molecular formula C43H74O2 and a molecular weight of 623.06 g/mol. Its IUPAC name is tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol.

Molecular Properties

Compound Nametritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
PubChem CID78410195
Molecular FormulaC43H74O2
Molecular Weight623.06 g/mol
Exact Mass622.57
IUPAC Nametritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
SMILESC#CCC(O)=CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC=CC(O)C#C
InChIInChI=1S/C43H74O2/c1-3-39-43(45)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-42(44)4-2/h1-2,19,21,37,40-42,44-45H,5-18,20,22-36,38-39H2
InChIKeyRRHHTWHYSHWOAP-UHFFFAOYSA-N
XLogP13.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(3R,4E,13E,39E)-tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
CID 6442207
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
icosa-4,13-dien-1-yn-3-ol
CID 163112599
(3S,4E)-docosa-4,15-dien-1-yn-3-ol
CID 163029238
tricosa-4,16-dien-1-yn-3-ol
CID 163109025
(E,3S)-henicos-4-en-1-yn-3-ol
CID 5469782
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
19-methylicos-4-en-1-yn-3-ol
CID 1660
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

Frequently Asked Questions

What is the IUPAC name of tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol?
The IUPAC name of tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol (CID 78410195) is tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol.
What is the SMILES notation for tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol?
The canonical SMILES for tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol is C#CCC(O)=CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC=CC(O)C#C.
What is the InChIKey of tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol?
The InChIKey is RRHHTWHYSHWOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O2/c1-3-39-43(45)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-42(44)4-2/h1-2,19,21,37,40-42,44-45H,5-18,20,22-36,38-39H2.
What are the key properties of tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol?
tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol has a molecular weight of 623.06 g/mol, XLogP of 13.65, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol is sourced from PubChem (CID 78410195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).