(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate

C10H7F13O3 — CID 170053475

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
SMILESCC(=O)OC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O3/c1-3(24)26-4(25)2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4,25H,2H2,1H3
InChIKeyJLZIESZDRDGBAW-UHFFFAOYSA-N
MW422.14 g/mol
LogP4.00
Rot. Bonds7

About (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate

(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate (PubChem CID 170053475) has the molecular formula C10H7F13O3 and a molecular weight of 422.14 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
PubChem CID170053475
Molecular FormulaC10H7F13O3
Molecular Weight422.14 g/mol
Exact Mass422.02
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
SMILESCC(=O)OC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O3/c1-3(24)26-4(25)2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4,25H,2H2,1H3
InChIKeyJLZIESZDRDGBAW-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.14
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
CID 133065141
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CID 170053696
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate
CID 139918501
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
CID 88844372
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate (CID 170053475) is (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate is CC(=O)OC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate?
The InChIKey is JLZIESZDRDGBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O3/c1-3(24)26-4(25)2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4,25H,2H2,1H3.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate?
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate has a molecular weight of 422.14 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate is sourced from PubChem (CID 170053475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).