4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate

C12H15F3O6 — CID 88573928

IUPAC4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F
InChIInChI=1S/C12H15F3O6/c1-2-9(16)20-7-8-21-11(18)4-3-10(17)19-6-5-12(13,14)15/h2H,1,3-8H2
InChIKeyQQHJKOYLSSFQOG-UHFFFAOYSA-N
MW312.24 g/mol
LogP1.53
Rot. Bonds9

About 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate

4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate (PubChem CID 88573928) has the molecular formula C12H15F3O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
PubChem CID88573928
Molecular FormulaC12H15F3O6
Molecular Weight312.24 g/mol
Exact Mass312.08
IUPAC Name4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F
InChIInChI=1S/C12H15F3O6/c1-2-9(16)20-7-8-21-11(18)4-3-10(17)19-6-5-12(13,14)15/h2H,1,3-8H2
InChIKeyQQHJKOYLSSFQOG-UHFFFAOYSA-N
XLogP1.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate with MolForge

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Related Compounds

3,3-difluorobutyl prop-2-enoate
CID 139844098
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
CID 87121766
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
2-prop-2-enoxyethyl 4-prop-2-enoyloxybutanoate
CID 161381501
3-tris[[dimethyl(3,3,3-trifluoropropyl)silyl]oxy]silylpropyl prop-2-enoate
CID 141294200
(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane
CID 143975331
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
2-prop-2-enoyloxyethyl 3-[1,4-dimethyl-4-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]piperazine-1,4-diium-1-yl]propanoate
CID 102107251
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate?
The IUPAC name of 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate (CID 88573928) is 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate?
The canonical SMILES for 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate is C=CC(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.
What is the InChIKey of 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate?
The InChIKey is QQHJKOYLSSFQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O6/c1-2-9(16)20-7-8-21-11(18)4-3-10(17)19-6-5-12(13,14)15/h2H,1,3-8H2.
What are the key properties of 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate?
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate has a molecular weight of 312.24 g/mol, XLogP of 1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate is sourced from PubChem (CID 88573928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).