(1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate

C10H13F5O2 — CID 140976002

IUPAC(1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate
SMILESCCC(=O)OC(=CC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O2/c1-4-8(16)17-7(5-6(2)3)9(11,12)10(13,14)15/h5-6H,4H2,1-3H3
InChIKeyNKYGQXVYCQYGFK-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.68
Rot. Bonds4

About (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate

(1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate (PubChem CID 140976002) has the molecular formula C10H13F5O2 and a molecular weight of 260.20 g/mol. Its IUPAC name is (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate.

Molecular Properties

Compound Name(1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate
PubChem CID140976002
Molecular FormulaC10H13F5O2
Molecular Weight260.20 g/mol
Exact Mass260.08
IUPAC Name(1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate
SMILESCCC(=O)OC(=CC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O2/c1-4-8(16)17-7(5-6(2)3)9(11,12)10(13,14)15/h5-6H,4H2,1-3H3
InChIKeyNKYGQXVYCQYGFK-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 22105194
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CID 87738153
propanoyl (113C)propanoate
CID 91179573
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
(E)-2-ethoxy-3,3,4,4,4-pentafluoro-1-methylsulfanylbut-1-ene
CID 100949764
propan-2-one;propan-2-yl propanoate
CID 161266557
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 163957916
1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
CID 139293528
CID 123272911
CID 123272911
3-propanoyloxybutan-2-yl propanoate
CID 14494224

Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate?
The IUPAC name of (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate (CID 140976002) is (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate.
What is the SMILES notation for (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate?
The canonical SMILES for (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate is CCC(=O)OC(=CC(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate?
The InChIKey is NKYGQXVYCQYGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O2/c1-4-8(16)17-7(5-6(2)3)9(11,12)10(13,14)15/h5-6H,4H2,1-3H3.
What are the key properties of (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate?
(1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate has a molecular weight of 260.20 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl) propanoate is sourced from PubChem (CID 140976002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).