8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate

C19H23F13O2 — CID 171483137

IUPAC8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C19H23F13O2/c1-4-5-6-7-8-12(34-13(33)11(2)3)16(25,26)18(29,30)19(31,32)17(27,28)14(20,21)9-10-15(22,23)24/h12H,2,4-10H2,1,3H3
InChIKeyADOOQYDYZGASSW-UHFFFAOYSA-N
MW530.37 g/mol
LogP7.96
Rot. Bonds14

About 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate

8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate (PubChem CID 171483137) has the molecular formula C19H23F13O2 and a molecular weight of 530.37 g/mol. Its IUPAC name is 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
PubChem CID171483137
Molecular FormulaC19H23F13O2
Molecular Weight530.37 g/mol
Exact Mass530.15
IUPAC Name8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C19H23F13O2/c1-4-5-6-7-8-12(34-13(33)11(2)3)16(25,26)18(29,30)19(31,32)17(27,28)14(20,21)9-10-15(22,23)24/h12H,2,4-10H2,1,3H3
InChIKeyADOOQYDYZGASSW-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.37
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
CID 139929012
[6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)octadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 153299615
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1,10,10,10-tetrafluorodecyl 2-methylprop-2-enoate
CID 141212931
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
[6,6,7,7,8,8,9,9-octafluoro-2-(2-methylprop-2-enoyloxymethyl)hexadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 146864028
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122

Frequently Asked Questions

What is the IUPAC name of 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate?
The IUPAC name of 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate (CID 171483137) is 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate.
What is the SMILES notation for 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate?
The canonical SMILES for 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate?
The InChIKey is ADOOQYDYZGASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F13O2/c1-4-5-6-7-8-12(34-13(33)11(2)3)16(25,26)18(29,30)19(31,32)17(27,28)14(20,21)9-10-15(22,23)24/h12H,2,4-10H2,1,3H3.
What are the key properties of 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate?
8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate has a molecular weight of 530.37 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate is sourced from PubChem (CID 171483137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).