(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate

C21H32F9NO3 — CID 58855469

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H32F9NO3/c1-2-3-4-5-6-7-8-9-17(32)34-16(15-31-10-12-33-13-11-31)14-18(22,23)19(24,25)20(26,27)21(28,29)30/h16H,2-15H2,1H3
InChIKeyZVQLZZKVPBUWNZ-UHFFFAOYSA-N
MW517.47 g/mol
LogP6.23
Rot. Bonds15

About (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate

(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate (PubChem CID 58855469) has the molecular formula C21H32F9NO3 and a molecular weight of 517.47 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate
PubChem CID58855469
Molecular FormulaC21H32F9NO3
Molecular Weight517.47 g/mol
Exact Mass517.22
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H32F9NO3/c1-2-3-4-5-6-7-8-9-17(32)34-16(15-31-10-12-33-13-11-31)14-18(22,23)19(24,25)20(26,27)21(28,29)30/h16H,2-15H2,1H3
InChIKeyZVQLZZKVPBUWNZ-UHFFFAOYSA-N
XLogP6.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate (CID 58855469) is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate is CCCCCCCCCC(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate?
The InChIKey is ZVQLZZKVPBUWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F9NO3/c1-2-3-4-5-6-7-8-9-17(32)34-16(15-31-10-12-33-13-11-31)14-18(22,23)19(24,25)20(26,27)21(28,29)30/h16H,2-15H2,1H3.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate?
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate has a molecular weight of 517.47 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate is sourced from PubChem (CID 58855469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).