3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate

C17H23F9O2 — CID 88902065

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C17H23F9O2/c1-10(2)9-13(6,12(3,4)5)11(27)28-8-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h9H,7-8H2,1-6H3
InChIKeySZIMHOUGPUTGLM-UHFFFAOYSA-N
MW430.35 g/mol
LogP6.41
Rot. Bonds7

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate (PubChem CID 88902065) has the molecular formula C17H23F9O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
PubChem CID88902065
Molecular FormulaC17H23F9O2
Molecular Weight430.35 g/mol
Exact Mass430.16
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C17H23F9O2/c1-10(2)9-13(6,12(3,4)5)11(27)28-8-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h9H,7-8H2,1-6H3
InChIKeySZIMHOUGPUTGLM-UHFFFAOYSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 89361424
2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 87664251
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
CID 89046420
2-prop-2-enoxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 89235047
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
CID 59449605
CID 59449605
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate (CID 88902065) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate is CC(C)=CC(C)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
The InChIKey is SZIMHOUGPUTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F9O2/c1-10(2)9-13(6,12(3,4)5)11(27)28-8-7-14(18,19)15(20,21)16(22,23)17(24,25)26/h9H,7-8H2,1-6H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate has a molecular weight of 430.35 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 88902065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).