[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate

C17H28O4 — CID 22259481

IUPAC[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCCCC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-12(2)15(18)20-14(5)10-8-9-11-17(6,7)21-16(19)13(3)4/h14H,1,3,8-11H2,2,4-7H3
InChIKeyXGOJJSUFNMOLSV-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.95
Rot. Bonds9

About [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate

[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate (PubChem CID 22259481) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
PubChem CID22259481
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCCCC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-12(2)15(18)20-14(5)10-8-9-11-17(6,7)21-16(19)13(3)4/h14H,1,3,8-11H2,2,4-7H3
InChIKeyXGOJJSUFNMOLSV-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.95
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'}

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Related Compounds

2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate
CID 161007392
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
[1,9-dihydroxy-1-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 156900264
7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate
CID 175959895
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
CID 164546841
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
2-[3-(2-methylprop-2-enoyloxy)butoxy]propan-2-ylphosphonic acid
CID 155032122
(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
CID 87399518

Frequently Asked Questions

What is the IUPAC name of [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate (CID 22259481) is [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CCCCC(C)(C)OC(=O)C(=C)C.
What is the InChIKey of [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XGOJJSUFNMOLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(2)15(18)20-14(5)10-8-9-11-17(6,7)21-16(19)13(3)4/h14H,1,3,8-11H2,2,4-7H3.
What are the key properties of [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate?
[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 22259481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).