(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol

C38H68O — CID 10347270

IUPAC(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol
SMILESC#C[C@H](O)CCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)4-2/h2,19-20,23-24,27-28,38-39H,3,5-18,21-22,25-26,29-37H2,1H3/b20-19-,24-23-,28-27-/t38-/m0/s1
InChIKeyPDJHQFXJLRLYDJ-BERQDQMYSA-N
MW540.96 g/mol
LogP12.59
Rot. Bonds31

About (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol

(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol (PubChem CID 10347270) has the molecular formula C38H68O and a molecular weight of 540.96 g/mol. Its IUPAC name is (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol.

Molecular Properties

Compound Name(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol
PubChem CID10347270
Molecular FormulaC38H68O
Molecular Weight540.96 g/mol
Exact Mass540.53
IUPAC Name(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol
SMILESC#C[C@H](O)CCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)4-2/h2,19-20,23-24,27-28,38-39H,3,5-18,21-22,25-26,29-37H2,1H3/b20-19-,24-23-,28-27-/t38-/m0/s1
InChIKeyPDJHQFXJLRLYDJ-BERQDQMYSA-N
XLogP12.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 512.59
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,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol?
The IUPAC name of (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol (CID 10347270) is (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol.
What is the SMILES notation for (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol?
The canonical SMILES for (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol is C#C[C@H](O)CCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCCCCCCC.
What is the InChIKey of (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol?
The InChIKey is PDJHQFXJLRLYDJ-BERQDQMYSA-N. The full InChI is InChI=1S/C38H68O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)4-2/h2,19-20,23-24,27-28,38-39H,3,5-18,21-22,25-26,29-37H2,1H3/b20-19-,24-23-,28-27-/t38-/m0/s1.
What are the key properties of (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol?
(3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol has a molecular weight of 540.96 g/mol, XLogP of 12.59, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13Z,17Z,21Z)-octatriaconta-13,17,21-trien-1-yn-3-ol is sourced from PubChem (CID 10347270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).