(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol

C32H52O2 — CID 53354921

IUPAC(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC/C=C/[C@@H](O)C#C
InChIInChI=1S/C32H52O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,27-34H,6,8-26H2/b7-5-,29-27+,30-28+/t31-,32-/m0/s1
InChIKeyZEWIWYQCBPUQNR-JIHXWXSTSA-N
MW468.77 g/mol
LogP8.45
Rot. Bonds24

About (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol

(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol (PubChem CID 53354921) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol.

Molecular Properties

Compound Name(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol
PubChem CID53354921
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC/C=C/[C@@H](O)C#C
InChIInChI=1S/C32H52O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,27-34H,6,8-26H2/b7-5-,29-27+,30-28+/t31-,32-/m0/s1
InChIKeyZEWIWYQCBPUQNR-JIHXWXSTSA-N
XLogP8.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.45
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 (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol?
The IUPAC name of (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol (CID 53354921) is (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol.
What is the SMILES notation for (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol?
The canonical SMILES for (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol is C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC/C=C/[C@@H](O)C#C.
What is the InChIKey of (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol?
The InChIKey is ZEWIWYQCBPUQNR-JIHXWXSTSA-N. The full InChI is InChI=1S/C32H52O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,27-34H,6,8-26H2/b7-5-,29-27+,30-28+/t31-,32-/m0/s1.
What are the key properties of (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol?
(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol has a molecular weight of 468.77 g/mol, XLogP of 8.45, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol is sourced from PubChem (CID 53354921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).