[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate

C14H24O5 — CID 59078170

IUPAC[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCC(C)(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O5/c1-7-13(4,5)12(16)19-9-14(6,17)8-18-11(15)10(2)3/h17H,2,7-9H2,1,3-6H3
InChIKeyPPGXOPZPRGOOEK-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.84
Rot. Bonds7

About [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate

[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate (PubChem CID 59078170) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
PubChem CID59078170
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCC(C)(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O5/c1-7-13(4,5)12(16)19-9-14(6,17)8-18-11(15)10(2)3/h17H,2,7-9H2,1,3-6H3
InChIKeyPPGXOPZPRGOOEK-UHFFFAOYSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
ethyl 2-methylprop-2-enoate
CID 130475774
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate
CID 155380189
[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
CID 58715900
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate (CID 59078170) is [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate is C=C(C)C(=O)OCC(C)(O)COC(=O)C(C)(C)CC.
What is the InChIKey of [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate?
The InChIKey is PPGXOPZPRGOOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-7-13(4,5)12(16)19-9-14(6,17)8-18-11(15)10(2)3/h17H,2,7-9H2,1,3-6H3.
What are the key properties of [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate?
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate has a molecular weight of 272.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59078170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).