4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene

C9H13F5O — CID 91172878

IUPAC4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene
SMILESCCCOCC=C(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3
InChIKeyIEAGHHMWEITZCM-UHFFFAOYSA-N
MW232.19 g/mol
LogP3.56
Rot. Bonds5

About 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene

4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene (PubChem CID 91172878) has the molecular formula C9H13F5O and a molecular weight of 232.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene
PubChem CID91172878
Molecular FormulaC9H13F5O
Molecular Weight232.19 g/mol
Exact Mass232.09
IUPAC Name4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene
SMILESCCCOCC=C(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3
InChIKeyIEAGHHMWEITZCM-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-3,5-bis(trifluoromethyl)-2H-furan
CID 23236321
(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
CID 121015260
(E)-1-(1,1-difluorobutoxy)-4-methylpent-2-ene
CID 20662318
(Z)-1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy-4-methylpent-2-ene
CID 57917023
(Z)-1,1,2-trifluoro-1-[(Z)-1,1,2-trifluoropent-2-enoxy]pent-2-ene
CID 88481339
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
4,4,5,5-Tetrafluoro-1-(4,4,5,5-tetrafluoropent-2-enoxy)pent-2-ene
CID 89405455
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propoxyhex-2-ene
CID 90704672
1,1,1-Trifluoro-2-methyl-4-propoxybut-2-ene
CID 90736326
4,4,5,5,6,6,6-Heptafluoro-1-propoxyhex-2-ene
CID 90755162
3-Ethyl-4,4,5,5,5-pentafluoro-1-methoxypent-2-ene
CID 90995440
1-Ethoxy-3-ethyl-4,4,5,5,5-pentafluoropent-2-ene
CID 91070577

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene?
The IUPAC name of 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene (CID 91172878) is 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene?
The canonical SMILES for 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene is CCCOCC=C(C)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene?
The InChIKey is IEAGHHMWEITZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3.
What are the key properties of 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene?
4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene has a molecular weight of 232.19 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-3-methyl-1-propoxypent-2-ene is sourced from PubChem (CID 91172878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).