(3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol

C36H66O — CID 10052205

IUPAC(3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol
SMILESC#C[C@H](O)CCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)4-2/h2,19-20,23-24,36-37H,3,5-18,21-22,25-35H2,1H3/b20-19-,24-23-/t36-/m0/s1
InChIKeyVVYNHHHMIZBQFU-OVGAFRCBSA-N
MW514.92 g/mol
LogP12.04
Rot. Bonds30

About (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol

(3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol (PubChem CID 10052205) has the molecular formula C36H66O and a molecular weight of 514.92 g/mol. Its IUPAC name is (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol.

Molecular Properties

Compound Name(3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol
PubChem CID10052205
Molecular FormulaC36H66O
Molecular Weight514.92 g/mol
Exact Mass514.51
IUPAC Name(3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol
SMILESC#C[C@H](O)CCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)4-2/h2,19-20,23-24,36-37H,3,5-18,21-22,25-35H2,1H3/b20-19-,24-23-/t36-/m0/s1
InChIKeyVVYNHHHMIZBQFU-OVGAFRCBSA-N
XLogP12.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.92
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol?
The IUPAC name of (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol (CID 10052205) is (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol.
What is the SMILES notation for (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol?
The canonical SMILES for (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol is C#C[C@H](O)CCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC.
What is the InChIKey of (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol?
The InChIKey is VVYNHHHMIZBQFU-OVGAFRCBSA-N. The full InChI is InChI=1S/C36H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)4-2/h2,19-20,23-24,36-37H,3,5-18,21-22,25-35H2,1H3/b20-19-,24-23-/t36-/m0/s1.
What are the key properties of (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol?
(3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol has a molecular weight of 514.92 g/mol, XLogP of 12.04, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,15Z,19Z)-hexatriaconta-15,19-dien-1-yn-3-ol is sourced from PubChem (CID 10052205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).