[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate

C17H28O6 — CID 88566374

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)OC(=O)C(C)C
InChIInChI=1S/C17H28O6/c1-11(2)13(18)21-9-16(5,6)10-22-15(20)17(7,8)23-14(19)12(3)4/h12H,1,9-10H2,2-8H3
InChIKeyJNSIXPRILGGBRN-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.65
Rot. Bonds8

About [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate (PubChem CID 88566374) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
PubChem CID88566374
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)OC(=O)C(C)C
InChIInChI=1S/C17H28O6/c1-11(2)13(18)21-9-16(5,6)10-22-15(20)17(7,8)23-14(19)12(3)4/h12H,1,9-10H2,2-8H3
InChIKeyJNSIXPRILGGBRN-UHFFFAOYSA-N
XLogP2.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 153381891
2-methylpropyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropanoate
CID 58312172
[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate
CID 118546560
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
CID 146474080
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
CID 121360429
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[2,2-dimethyl-3-[2-methyl-2-(2-methylprop-2-enoyloxymethyl)pentoxy]propyl] 2-methylprop-2-enoate
CID 129094110
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate (CID 88566374) is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate is C=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)OC(=O)C(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate?
The InChIKey is JNSIXPRILGGBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)13(18)21-9-16(5,6)10-22-15(20)17(7,8)23-14(19)12(3)4/h12H,1,9-10H2,2-8H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate?
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate is sourced from PubChem (CID 88566374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).