1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate

C11H13F5O4 — CID 88882229

IUPAC1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C11H13F5O4/c1-6(2)10(18)19-5-3-4-7(17)20-8(9(12)13)11(14,15)16/h8-9H,1,3-5H2,2H3
InChIKeyBUFQSSZCTHATGA-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.63
Rot. Bonds7

About 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate

1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 88882229) has the molecular formula C11H13F5O4 and a molecular weight of 304.21 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID88882229
Molecular FormulaC11H13F5O4
Molecular Weight304.21 g/mol
Exact Mass304.07
IUPAC Name1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C11H13F5O4/c1-6(2)10(18)19-5-3-4-7(17)20-8(9(12)13)11(14,15)16/h8-9H,1,3-5H2,2H3
InChIKeyBUFQSSZCTHATGA-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 59746087
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate (CID 88882229) is 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC(C(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is BUFQSSZCTHATGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O4/c1-6(2)10(18)19-5-3-4-7(17)20-8(9(12)13)11(14,15)16/h8-9H,1,3-5H2,2H3.
What are the key properties of 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 304.21 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 88882229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).