1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate

C10H7F13O2 — CID 89413806

IUPAC1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
SMILESCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-4(24)25-10(22,23)9(20,21)8(18,19)7(16,17)5(11,12)2-3-6(13,14)15/h2-3H2,1H3
InChIKeyIEMXSHKHJLPZSM-UHFFFAOYSA-N
MW406.14 g/mol
LogP5.03
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate

1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate (PubChem CID 89413806) has the molecular formula C10H7F13O2 and a molecular weight of 406.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
PubChem CID89413806
Molecular FormulaC10H7F13O2
Molecular Weight406.14 g/mol
Exact Mass406.02
IUPAC Name1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
SMILESCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-4(24)25-10(22,23)9(20,21)8(18,19)7(16,17)5(11,12)2-3-6(13,14)15/h2-3H2,1H3
InChIKeyIEMXSHKHJLPZSM-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate
CID 151533404
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
CID 161190885
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctoxysilane
CID 174993252
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
CID 162207507
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate
CID 139617680
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
CID 175790972
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,18,18,18-tritriacontafluorooctadecan-1-ol
CID 88632833
diethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl)silane
CID 87247873
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
(1,3-diacetyloxy-1,1,2,3,3-pentafluoropropan-2-yl) acetate
CID 135386615

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate (CID 89413806) is 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate is CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate?
The InChIKey is IEMXSHKHJLPZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O2/c1-4(24)25-10(22,23)9(20,21)8(18,19)7(16,17)5(11,12)2-3-6(13,14)15/h2-3H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate?
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate has a molecular weight of 406.14 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate is sourced from PubChem (CID 89413806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).