(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C18H32O5 — CID 121290246

IUPAC(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=CC(=O)OCC(O)COC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O5/c1-9-14(20)22-10-13(19)11-23-15(21)18(8,17(5,6)7)12-16(2,3)4/h9,13,19H,1,10-12H2,2-8H3
InChIKeyQELPAESWARDURG-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.11
Rot. Bonds7

About (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 121290246) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID121290246
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=CC(=O)OCC(O)COC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O5/c1-9-14(20)22-10-13(19)11-23-15(21)18(8,17(5,6)7)12-16(2,3)4/h9,13,19H,1,10-12H2,2-8H3
InChIKeyQELPAESWARDURG-UHFFFAOYSA-N
XLogP3.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.11
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-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 167065592
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
CID 170257733
[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
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 144597357
(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
CID 174357198
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate
CID 167185117

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 121290246) is (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate is C=CC(=O)OCC(O)COC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is QELPAESWARDURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-9-14(20)22-10-13(19)11-23-15(21)18(8,17(5,6)7)12-16(2,3)4/h9,13,19H,1,10-12H2,2-8H3.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 328.45 g/mol, XLogP of 3.11, 7 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-2,4,4-trimethylpentanoate is sourced from PubChem (CID 121290246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).