[2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate

C17H25F3N2O7S — CID 146374376

IUPAC[2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCNC(=O)NS(=O)(=O)C(F)(F)F)OC(=O)C(=C)C
InChIInChI=1S/C17H25F3N2O7S/c1-11(2)14(23)28-10-13(29-15(24)12(3)4)8-6-5-7-9-21-16(25)22-30(26,27)17(18,19)20/h13H,1,3,5-10H2,2,4H3,(H2,21,22,25)
InChIKeySJVDCTFIJLPNFW-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.30
Rot. Bonds12

About [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate

[2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate (PubChem CID 146374376) has the molecular formula C17H25F3N2O7S and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate
PubChem CID146374376
Molecular FormulaC17H25F3N2O7S
Molecular Weight458.46 g/mol
Exact Mass458.13
IUPAC Name[2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCNC(=O)NS(=O)(=O)C(F)(F)F)OC(=O)C(=C)C
InChIInChI=1S/C17H25F3N2O7S/c1-11(2)14(23)28-10-13(29-15(24)12(3)4)8-6-5-7-9-21-16(25)22-30(26,27)17(18,19)20/h13H,1,3,5-10H2,2,4H3,(H2,21,22,25)
InChIKeySJVDCTFIJLPNFW-UHFFFAOYSA-N
XLogP2.30
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-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

2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 139821954
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
undecan-5-yl 2-methylprop-2-enoate
CID 87158130

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate (CID 146374376) is [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCNC(=O)NS(=O)(=O)C(F)(F)F)OC(=O)C(=C)C.
What is the InChIKey of [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate?
The InChIKey is SJVDCTFIJLPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O7S/c1-11(2)14(23)28-10-13(29-15(24)12(3)4)8-6-5-7-9-21-16(25)22-30(26,27)17(18,19)20/h13H,1,3,5-10H2,2,4H3,(H2,21,22,25).
What are the key properties of [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate?
[2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate has a molecular weight of 458.46 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyloxy)-7-(trifluoromethylsulfonylcarbamoylamino)heptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146374376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).