(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol

C45H83NO2 — CID 146479029

IUPAC(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN1CCOCC1
InChIInChI=1S/C45H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45(47,39-35-36-40-46-41-43-48-44-42-46)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyQYUFFCWETMPDIQ-MAZCIEHSSA-N
MW670.16 g/mol
LogP13.63
Rot. Bonds35

About (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 146479029) has the molecular formula C45H83NO2 and a molecular weight of 670.16 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
PubChem CID146479029
Molecular FormulaC45H83NO2
Molecular Weight670.16 g/mol
Exact Mass669.64
IUPAC Name(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN1CCOCC1
InChIInChI=1S/C45H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45(47,39-35-36-40-46-41-43-48-44-42-46)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyQYUFFCWETMPDIQ-MAZCIEHSSA-N
XLogP13.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.16
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol (CID 146479029) is (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN1CCOCC1.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?
The InChIKey is QYUFFCWETMPDIQ-MAZCIEHSSA-N. The full InChI is InChI=1S/C45H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45(47,39-35-36-40-46-41-43-48-44-42-46)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,47H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol?
(6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 670.16 g/mol, XLogP of 13.63, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-(4-morpholin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 146479029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).