2-iodopentyl acetate;6,6,6-trifluorohexyl acetate

C15H26F3IO4 — CID 87708077

IUPAC2-iodopentyl acetate;6,6,6-trifluorohexyl acetate
SMILESCC(=O)OCCCCCC(F)(F)F.CCCC(I)COC(C)=O
InChIInChI=1S/C8H13F3O2.C7H13IO2/c1-7(12)13-6-4-2-3-5-8(9,10)11;1-3-4-7(8)5-10-6(2)9/h2-6H2,1H3;7H,3-5H2,1-2H3
InChIKeyGOYKVAZAVXQPOW-UHFFFAOYSA-N
MW454.27 g/mol
LogP4.83
Rot. Bonds9

About 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate

2-iodopentyl acetate;6,6,6-trifluorohexyl acetate (PubChem CID 87708077) has the molecular formula C15H26F3IO4 and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate.

Molecular Properties

Compound Name2-iodopentyl acetate;6,6,6-trifluorohexyl acetate
PubChem CID87708077
Molecular FormulaC15H26F3IO4
Molecular Weight454.27 g/mol
Exact Mass454.08
IUPAC Name2-iodopentyl acetate;6,6,6-trifluorohexyl acetate
SMILESCC(=O)OCCCCCC(F)(F)F.CCCC(I)COC(C)=O
InChIInChI=1S/C8H13F3O2.C7H13IO2/c1-7(12)13-6-4-2-3-5-8(9,10)11;1-3-4-7(8)5-10-6(2)9/h2-6H2,1H3;7H,3-5H2,1-2H3
InChIKeyGOYKVAZAVXQPOW-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9,9,9-trifluoro-2-iodononyl) acetate
CID 150990057
magnesium;hydride;nonyl acetate
CID 174803218
bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
calcium;hydride;octadecyl acetate
CID 174802798
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
11-acetyloxyundecyl acetate
CID 87784419
7,7-diethylnonyl acetate
CID 161418665
azane;tetradecyl acetate
CID 87432458
magnesium;hydride;pentyl acetate
CID 174803356
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
[(8S)-8-methyldecyl] acetate
CID 139653084

Frequently Asked Questions

What is the IUPAC name of 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate?
The IUPAC name of 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate (CID 87708077) is 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate.
What is the SMILES notation for 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate?
The canonical SMILES for 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate is CC(=O)OCCCCCC(F)(F)F.CCCC(I)COC(C)=O.
What is the InChIKey of 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate?
The InChIKey is GOYKVAZAVXQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2.C7H13IO2/c1-7(12)13-6-4-2-3-5-8(9,10)11;1-3-4-7(8)5-10-6(2)9/h2-6H2,1H3;7H,3-5H2,1-2H3.
What are the key properties of 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate?
2-iodopentyl acetate;6,6,6-trifluorohexyl acetate has a molecular weight of 454.27 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopentyl acetate;6,6,6-trifluorohexyl acetate is sourced from PubChem (CID 87708077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).