[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate

C18H24F2O2 — CID 11130694

IUPAC[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
SMILESCCCCCC(=C(F)F)C(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C18H24F2O2/c1-3-4-6-11-16(18(19)20)17(22-14(2)21)13-12-15-9-7-5-8-10-15/h5,7-10,17H,3-4,6,11-13H2,1-2H3
InChIKeyVWXFKSBOLIEYDB-UHFFFAOYSA-N
MW310.38 g/mol
LogP5.28
Rot. Bonds9

About [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate

[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate (PubChem CID 11130694) has the molecular formula C18H24F2O2 and a molecular weight of 310.38 g/mol. Its IUPAC name is [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate.

Molecular Properties

Compound Name[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
PubChem CID11130694
Molecular FormulaC18H24F2O2
Molecular Weight310.38 g/mol
Exact Mass310.17
IUPAC Name[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
SMILESCCCCCC(=C(F)F)C(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C18H24F2O2/c1-3-4-6-11-16(18(19)20)17(22-14(2)21)13-12-15-9-7-5-8-10-15/h5,7-10,17H,3-4,6,11-13H2,1-2H3
InChIKeyVWXFKSBOLIEYDB-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145
3-hydroxy-1-phenylnonan-4-one
CID 135039078
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(1-anilino-1-oxohexan-2-yl) acetate
CID 134107020
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate?
The IUPAC name of [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate (CID 11130694) is [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate.
What is the SMILES notation for [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate?
The canonical SMILES for [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate is CCCCCC(=C(F)F)C(CCc1ccccc1)OC(C)=O.
What is the InChIKey of [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate?
The InChIKey is VWXFKSBOLIEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O2/c1-3-4-6-11-16(18(19)20)17(22-14(2)21)13-12-15-9-7-5-8-10-15/h5,7-10,17H,3-4,6,11-13H2,1-2H3.
What are the key properties of [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate?
[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate has a molecular weight of 310.38 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate is sourced from PubChem (CID 11130694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).