3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate

C25H38F2O4 — CID 166438857

IUPAC3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate
SMILESCCC(C)(CC)OC(=O)C(F)(F)C(CCCCCCOC(C)=O)CCc1ccccc1
InChIInChI=1S/C25H38F2O4/c1-5-24(4,6-2)31-23(29)25(26,27)22(18-17-21-14-10-9-11-15-21)16-12-7-8-13-19-30-20(3)28/h9-11,14-15,22H,5-8,12-13,16-19H2,1-4H3
InChIKeyWDZWAWRZCOLUDX-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.51
Rot. Bonds15

About 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate

3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate (PubChem CID 166438857) has the molecular formula C25H38F2O4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate
PubChem CID166438857
Molecular FormulaC25H38F2O4
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate
SMILESCCC(C)(CC)OC(=O)C(F)(F)C(CCCCCCOC(C)=O)CCc1ccccc1
InChIInChI=1S/C25H38F2O4/c1-5-24(4,6-2)31-23(29)25(26,27)22(18-17-21-14-10-9-11-15-21)16-12-7-8-13-19-30-20(3)28/h9-11,14-15,22H,5-8,12-13,16-19H2,1-4H3
InChIKeyWDZWAWRZCOLUDX-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417
Octyl phenylacetate
CID 61050
Citronellyl phenylacetate
CID 8767
1,1-Dimethyl-3-phenylpropyl isobutyrate
CID 61446
Phenethyl decanoate
CID 112733

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate?
The IUPAC name of 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate (CID 166438857) is 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate.
What is the SMILES notation for 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate?
The canonical SMILES for 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate is CCC(C)(CC)OC(=O)C(F)(F)C(CCCCCCOC(C)=O)CCc1ccccc1.
What is the InChIKey of 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate?
The InChIKey is WDZWAWRZCOLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O4/c1-5-24(4,6-2)31-23(29)25(26,27)22(18-17-21-14-10-9-11-15-21)16-12-7-8-13-19-30-20(3)28/h9-11,14-15,22H,5-8,12-13,16-19H2,1-4H3.
What are the key properties of 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate?
3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate has a molecular weight of 440.57 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 9-acetyloxy-2,2-difluoro-3-(2-phenylethyl)nonanoate is sourced from PubChem (CID 166438857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).