[6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate

C18H29F2NO4 — CID 168720262

IUPAC[6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate
SMILESC=C(C)C(CCC(C)CCOC(C)=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C18H29F2NO4/c1-13(2)16(6-5-14(3)7-10-25-15(4)22)18(19,20)17(23)21-8-11-24-12-9-21/h14,16H,1,5-12H2,2-4H3
InChIKeyAWIGCIPBHOOMNH-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.04
Rot. Bonds9

About [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate

[6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate (PubChem CID 168720262) has the molecular formula C18H29F2NO4 and a molecular weight of 361.43 g/mol. Its IUPAC name is [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate.

Molecular Properties

Compound Name[6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate
PubChem CID168720262
Molecular FormulaC18H29F2NO4
Molecular Weight361.43 g/mol
Exact Mass361.21
IUPAC Name[6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate
SMILESC=C(C)C(CCC(C)CCOC(C)=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C18H29F2NO4/c1-13(2)16(6-5-14(3)7-10-25-15(4)22)18(19,20)17(23)21-8-11-24-12-9-21/h14,16H,1,5-12H2,2-4H3
InChIKeyAWIGCIPBHOOMNH-UHFFFAOYSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate 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 [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate?
The IUPAC name of [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate (CID 168720262) is [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate.
What is the SMILES notation for [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate?
The canonical SMILES for [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate is C=C(C)C(CCC(C)CCOC(C)=O)C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate?
The InChIKey is AWIGCIPBHOOMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2NO4/c1-13(2)16(6-5-14(3)7-10-25-15(4)22)18(19,20)17(23)21-8-11-24-12-9-21/h14,16H,1,5-12H2,2-4H3.
What are the key properties of [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate?
[6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate has a molecular weight of 361.43 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyloct-7-enyl] acetate is sourced from PubChem (CID 168720262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).