(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate

C17H30O5 — CID 123574852

IUPAC(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC=CC(=O)OCC(O)COC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30O5/c1-9-13(19)21-10-12(18)11-22-14(20)17(8,15(2,3)4)16(5,6)7/h9,12,18H,1,10-11H2,2-8H3
InChIKeyYPQZKAPWOKOWOJ-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.72
Rot. Bonds6

About (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate

(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 123574852) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID123574852
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC=CC(=O)OCC(O)COC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30O5/c1-9-13(19)21-10-12(18)11-22-14(20)17(8,15(2,3)4)16(5,6)7/h9,12,18H,1,10-11H2,2-8H3
InChIKeyYPQZKAPWOKOWOJ-UHFFFAOYSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.72
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-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
CID 146525602
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
CID 87225254
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
CID 87218104

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate (CID 123574852) is (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate is C=CC(=O)OCC(O)COC(=O)C(C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is YPQZKAPWOKOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-9-13(19)21-10-12(18)11-22-14(20)17(8,15(2,3)4)16(5,6)7/h9,12,18H,1,10-11H2,2-8H3.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 314.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 123574852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).