(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid

C33H50O3 — CID 71658903

IUPAC(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid
SMILESC#C[C@H](O)/C=C/CCCCCCCCCC#CCCCCCCCCCCCC/C=C\C#CC(=O)O
InChIInChI=1S/C33H50O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b27-25-,30-28+/t32-/m0/s1
InChIKeyQEYHXRJGVIQFQH-VGLFVHPZSA-N
MW494.76 g/mol
LogP8.38
Rot. Bonds22

About (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid

(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid (PubChem CID 71658903) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid.

Molecular Properties

Compound Name(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid
PubChem CID71658903
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid
SMILESC#C[C@H](O)/C=C/CCCCCCCCCC#CCCCCCCCCCCCC/C=C\C#CC(=O)O
InChIInChI=1S/C33H50O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b27-25-,30-28+/t32-/m0/s1
InChIKeyQEYHXRJGVIQFQH-VGLFVHPZSA-N
XLogP8.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 58.38
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 (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid?
The IUPAC name of (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid (CID 71658903) is (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid.
What is the SMILES notation for (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid?
The canonical SMILES for (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid is C#C[C@H](O)/C=C/CCCCCCCCCC#CCCCCCCCCCCCC/C=C\C#CC(=O)O.
What is the InChIKey of (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid?
The InChIKey is QEYHXRJGVIQFQH-VGLFVHPZSA-N. The full InChI is InChI=1S/C33H50O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b27-25-,30-28+/t32-/m0/s1.
What are the key properties of (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid?
(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid has a molecular weight of 494.76 g/mol, XLogP of 8.38, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid is sourced from PubChem (CID 71658903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).