[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate

C21H36O4 — CID 175542458

IUPAC[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCCCC(C)CC(C)COC(=O)C(=C)C
InChIInChI=1S/C21H36O4/c1-15(2)20(22)24-13-18(6)11-9-8-10-17(5)12-19(7)14-25-21(23)16(3)4/h17-19H,1,3,8-14H2,2,4-7H3
InChIKeyAPUOUTADUNTGOR-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.08
Rot. Bonds13

About [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate

[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate (PubChem CID 175542458) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
PubChem CID175542458
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCCCC(C)CC(C)COC(=O)C(=C)C
InChIInChI=1S/C21H36O4/c1-15(2)20(22)24-13-18(6)11-9-8-10-17(5)12-19(7)14-25-21(23)16(3)4/h17-19H,1,3,8-14H2,2,4-7H3
InChIKeyAPUOUTADUNTGOR-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,4-dimethyl-5-(2-methylprop-2-enoyloxy)pentyl]-triethylphosphanium
CID 134171436
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
2-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]butoxy]ethyl 2-methylprop-2-enoate
CID 87574395
[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate
CID 88758316
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655

Frequently Asked Questions

What is the IUPAC name of [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate?
The IUPAC name of [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate (CID 175542458) is [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)CCCCC(C)CC(C)COC(=O)C(=C)C.
What is the InChIKey of [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate?
The InChIKey is APUOUTADUNTGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-15(2)20(22)24-13-18(6)11-9-8-10-17(5)12-19(7)14-25-21(23)16(3)4/h17-19H,1,3,8-14H2,2,4-7H3.
What are the key properties of [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate?
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate has a molecular weight of 352.52 g/mol, XLogP of 5.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate is sourced from PubChem (CID 175542458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).