(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate

C16H18F13NO4 — CID 170053696

IUPAC(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCN(C)C
InChIInChI=1S/C16H18F13NO4/c1-8(31)33-10(34-9(32)5-4-6-30(2)3)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,4-7H2,1-3H3
InChIKeyQADJHDBQVWTILI-UHFFFAOYSA-N
MW535.30 g/mol
LogP4.89
Rot. Bonds12

About (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate

(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate (PubChem CID 170053696) has the molecular formula C16H18F13NO4 and a molecular weight of 535.30 g/mol. Its IUPAC name is (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate
PubChem CID170053696
Molecular FormulaC16H18F13NO4
Molecular Weight535.30 g/mol
Exact Mass535.10
IUPAC Name(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCN(C)C
InChIInChI=1S/C16H18F13NO4/c1-8(31)33-10(34-9(32)5-4-6-30(2)3)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,4-7H2,1-3H3
InChIKeyQADJHDBQVWTILI-UHFFFAOYSA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
CID 170053475
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CID 133065141
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate
CID 101279924
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate
CID 175427919
(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
CID 58855508
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N,N-dimethyldecan-1-amine
CID 10051282
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate
CID 88563891
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(dibutylamino)propanoate
CID 59013000

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate?
The IUPAC name of (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate (CID 170053696) is (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate.
What is the SMILES notation for (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate?
The canonical SMILES for (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate is CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCN(C)C.
What is the InChIKey of (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate?
The InChIKey is QADJHDBQVWTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F13NO4/c1-8(31)33-10(34-9(32)5-4-6-30(2)3)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,4-7H2,1-3H3.
What are the key properties of (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate?
(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate has a molecular weight of 535.30 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate is sourced from PubChem (CID 170053696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).