(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate

C22H19F17O7 — CID 54220239

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)C(=O)OC(CO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F17O7/c1-4-11(41)44-8-14(3,9-45-12(42)5-2)13(43)46-10(7-40)6-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-5,10,40H,1-2,6-9H2,3H3
InChIKeyQCBJHCWRLLRSFW-UHFFFAOYSA-N
MW718.35 g/mol
LogP5.75
Rot. Bonds17

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate (PubChem CID 54220239) has the molecular formula C22H19F17O7 and a molecular weight of 718.35 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
PubChem CID54220239
Molecular FormulaC22H19F17O7
Molecular Weight718.35 g/mol
Exact Mass718.09
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)C(=O)OC(CO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F17O7/c1-4-11(41)44-8-14(3,9-45-12(42)5-2)13(43)46-10(7-40)6-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-5,10,40H,1-2,6-9H2,3H3
InChIKeyQCBJHCWRLLRSFW-UHFFFAOYSA-N
XLogP5.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.35
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
CID 20668058
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl prop-2-enoate
CID 151064296
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
CID 20668050
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate (CID 54220239) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate is C=CC(=O)OCC(C)(COC(=O)C=C)C(=O)OC(CO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
The InChIKey is QCBJHCWRLLRSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F17O7/c1-4-11(41)44-8-14(3,9-45-12(42)5-2)13(43)46-10(7-40)6-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-5,10,40H,1-2,6-9H2,3H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate has a molecular weight of 718.35 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate is sourced from PubChem (CID 54220239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).