1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate

C10H12F6O2 — CID 19744942

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O2/c1-3-4-5-6(2)7(17)18-8(9(11,12)13)10(14,15)16/h8H,2-5H2,1H3
InChIKeyYDUGKHSLSCYEDL-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.77
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate (PubChem CID 19744942) has the molecular formula C10H12F6O2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate
PubChem CID19744942
Molecular FormulaC10H12F6O2
Molecular Weight278.19 g/mol
Exact Mass278.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O2/c1-3-4-5-6(2)7(17)18-8(9(11,12)13)10(14,15)16/h8H,2-5H2,1H3
InChIKeyYDUGKHSLSCYEDL-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate (CID 19744942) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate is C=C(CCCC)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate?
The InChIKey is YDUGKHSLSCYEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O2/c1-3-4-5-6(2)7(17)18-8(9(11,12)13)10(14,15)16/h8H,2-5H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate has a molecular weight of 278.19 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylidenehexanoate is sourced from PubChem (CID 19744942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).