[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate

C15H24O6 — CID 118546550

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)OC(C)=O
InChIInChI=1S/C15H24O6/c1-10(2)12(17)19-8-14(4,5)9-20-13(18)15(6,7)21-11(3)16/h1,8-9H2,2-7H3
InChIKeyAXWMVDJXLZUHFJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.02
Rot. Bonds7

About [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate (PubChem CID 118546550) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
PubChem CID118546550
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)OC(C)=O
InChIInChI=1S/C15H24O6/c1-10(2)12(17)19-8-14(4,5)9-20-13(18)15(6,7)21-11(3)16/h1,8-9H2,2-7H3
InChIKeyAXWMVDJXLZUHFJ-UHFFFAOYSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.02
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-methyl-2-(2-methylpropanoyloxy)propanoate
CID 88566374
[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate
CID 118546560
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
[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
2,2,2-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
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 165366272
2-methylpropyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropanoate
CID 58312172
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate (CID 118546550) is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate is C=C(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)OC(C)=O.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate?
The InChIKey is AXWMVDJXLZUHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-10(2)12(17)19-8-14(4,5)9-20-13(18)15(6,7)21-11(3)16/h1,8-9H2,2-7H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate?
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate has a molecular weight of 300.35 g/mol, XLogP of 2.02, 7 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-acetyloxy-2-methylpropanoate is sourced from PubChem (CID 118546550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).