1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate

C15H7F21O2 — CID 87290750

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C15H7F21O2/c1-3-5(37)38-15(35,36)14(33,34)13(31,32)12(29,30)11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)6(17,18)4(2)16/h3-4H,1H2,2H3
InChIKeyGLRWDOZRWOFRKC-UHFFFAOYSA-N
MW618.18 g/mol
LogP7.38
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate (PubChem CID 87290750) has the molecular formula C15H7F21O2 and a molecular weight of 618.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
PubChem CID87290750
Molecular FormulaC15H7F21O2
Molecular Weight618.18 g/mol
Exact Mass618.01
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C15H7F21O2/c1-3-5(37)38-15(35,36)14(33,34)13(31,32)12(29,30)11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)6(17,18)4(2)16/h3-4H,1H2,2H3
InChIKeyGLRWDOZRWOFRKC-UHFFFAOYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.18
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate 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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
CID 139715016
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate
CID 141062357
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
CID 87435634
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,10-nonadecafluorodecyl prop-2-enoate
CID 87227707
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate
CID 54167565
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate
CID 175460309

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate (CID 87290750) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate?
The InChIKey is GLRWDOZRWOFRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F21O2/c1-3-5(37)38-15(35,36)14(33,34)13(31,32)12(29,30)11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)6(17,18)4(2)16/h3-4H,1H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate has a molecular weight of 618.18 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate is sourced from PubChem (CID 87290750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).