(1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate

C36H67NO3 — CID 90466438

IUPAC(1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCC)OC(=O)OCC1CCCN(C)C1
InChIInChI=1S/C36H67NO3/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-30-35(29-25-23-21-13-11-9-7-5-2)40-36(38)39-33-34-28-27-31-37(3)32-34/h12,14,16-17,34-35H,4-11,13,15,18-33H2,1-3H3/b14-12-,17-16-
InChIKeyPVZWWFBSJYGOBX-LEGDJLHISA-N
MW561.94 g/mol
LogP11.19
Rot. Bonds26

About (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate

(1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate (PubChem CID 90466438) has the molecular formula C36H67NO3 and a molecular weight of 561.94 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
PubChem CID90466438
Molecular FormulaC36H67NO3
Molecular Weight561.94 g/mol
Exact Mass561.51
IUPAC Name(1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCC)OC(=O)OCC1CCCN(C)C1
InChIInChI=1S/C36H67NO3/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-30-35(29-25-23-21-13-11-9-7-5-2)40-36(38)39-33-34-28-27-31-37(3)32-34/h12,14,16-17,34-35H,4-11,13,15,18-33H2,1-3H3/b14-12-,17-16-
InChIKeyPVZWWFBSJYGOBX-LEGDJLHISA-N
XLogP11.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
The IUPAC name of (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate (CID 90466438) is (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate.
What is the SMILES notation for (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
The canonical SMILES for (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCC)OC(=O)OCC1CCCN(C)C1.
What is the InChIKey of (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
The InChIKey is PVZWWFBSJYGOBX-LEGDJLHISA-N. The full InChI is InChI=1S/C36H67NO3/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-30-35(29-25-23-21-13-11-9-7-5-2)40-36(38)39-33-34-28-27-31-37(3)32-34/h12,14,16-17,34-35H,4-11,13,15,18-33H2,1-3H3/b14-12-,17-16-.
What are the key properties of (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate?
(1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate has a molecular weight of 561.94 g/mol, XLogP of 11.19, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)methyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate is sourced from PubChem (CID 90466438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).