[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate

C21H36O4 — CID 22381523

IUPAC[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)C(C)(C)CC(C)CC
InChIInChI=1S/C21H36O4/c1-9-17(6)14-21(7,8)18(10-12-24-19(22)15(2)3)11-13-25-20(23)16(4)5/h17-18H,2,4,9-14H2,1,3,5-8H3
InChIKeyDANLDSJPTKXRRZ-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.08
Rot. Bonds12

About [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate

[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate (PubChem CID 22381523) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate
PubChem CID22381523
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)C(C)(C)CC(C)CC
InChIInChI=1S/C21H36O4/c1-9-17(6)14-21(7,8)18(10-12-24-19(22)15(2)3)11-13-25-20(23)16(4)5/h17-18H,2,4,9-14H2,1,3,5-8H3
InChIKeyDANLDSJPTKXRRZ-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 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

[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
CID 141440085
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
[4-(dimethylamino)-3-methylbutyl] 2-methylprop-2-enoate
CID 170780631
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
[5-(dimethylamino)-3-methylpentyl] 2-methylprop-2-enoate
CID 11367867
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
4-tert-butyldodecyl 2-methylprop-2-enoate
CID 151688147
3-(2-silyloxyethoxy)butyl 2-methylprop-2-enoate
CID 173268327
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate (CID 22381523) is [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)C(C)(C)CC(C)CC.
What is the InChIKey of [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate?
The InChIKey is DANLDSJPTKXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-9-17(6)14-21(7,8)18(10-12-24-19(22)15(2)3)11-13-25-20(23)16(4)5/h17-18H,2,4,9-14H2,1,3,5-8H3.
What are the key properties of [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate?
[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate has a molecular weight of 352.52 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22381523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).