1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate

C21H40O5 — CID 150050098

IUPAC1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C21H40O5/c1-7-11-12-13-14-15-16-17-19(26-20(22)18(5)6)21(23-8-2,24-9-3)25-10-4/h19H,5,7-17H2,1-4,6H3
InChIKeyDLDBWVDCSKPYFT-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.38
Rot. Bonds17

About 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate

1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate (PubChem CID 150050098) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate
PubChem CID150050098
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C21H40O5/c1-7-11-12-13-14-15-16-17-19(26-20(22)18(5)6)21(23-8-2,24-9-3)25-10-4/h19H,5,7-17H2,1-4,6H3
InChIKeyDLDBWVDCSKPYFT-UHFFFAOYSA-N
XLogP5.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tridecyl methacrylate
CID 17234
Hexadecyl methacrylate
CID 17235
Tetradecyl methacrylate
CID 17351
1,10-Decamethylene dimethacrylate
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Stearyl methacrylate
CID 122600
Pentadecyl methacrylate
CID 80232
Arachidyl methacrylate
CID 155040
12-(2-Methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate
CID 175191
2-Propenoic acid, 2-methyl-, docosyl ester
CID 3034258
Nonamethylene Glycol Dimethacrylate (stabilized with MEHQ)
CID 21960809
Heptadecyl methacrylate
CID 80233
1-Methylheptyl methacrylate
CID 3017445

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate (CID 150050098) is 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCC)C(OCC)(OCC)OCC.
What is the InChIKey of 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate?
The InChIKey is DLDBWVDCSKPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-7-11-12-13-14-15-16-17-19(26-20(22)18(5)6)21(23-8-2,24-9-3)25-10-4/h19H,5,7-17H2,1-4,6H3.
What are the key properties of 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate?
1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate has a molecular weight of 372.55 g/mol, XLogP of 5.38, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triethoxyundecan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 150050098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).