[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate

C24H42O9 — CID 146525602

IUPAC[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
SMILESC=CCCCCOCC(O)COCC(C)(C)C(=O)OCC(O)COCCCCOC(=O)C=C
InChIInChI=1S/C24H42O9/c1-5-7-8-9-12-29-15-20(25)17-31-19-24(3,4)23(28)33-18-21(26)16-30-13-10-11-14-32-22(27)6-2/h5-6,20-21,25-26H,1-2,7-19H2,3-4H3
InChIKeyLFHCJWJEOCVEDD-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.19
Rot. Bonds22

About [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate (PubChem CID 146525602) has the molecular formula C24H42O9 and a molecular weight of 474.59 g/mol. Its IUPAC name is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
PubChem CID146525602
Molecular FormulaC24H42O9
Molecular Weight474.59 g/mol
Exact Mass474.28
IUPAC Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
SMILESC=CCCCCOCC(O)COCC(C)(C)C(=O)OCC(O)COCCCCOC(=O)C=C
InChIInChI=1S/C24H42O9/c1-5-7-8-9-12-29-15-20(25)17-31-19-24(3,4)23(28)33-18-21(26)16-30-13-10-11-14-32-22(27)6-2/h5-6,20-21,25-26H,1-2,7-19H2,3-4H3
InChIKeyLFHCJWJEOCVEDD-UHFFFAOYSA-N
XLogP2.19
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
(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
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471
(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
CID 174357198
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
[2-hydroxy-3-[2-[2-hydroxy-2-(2-hydroxyethoxy)propoxy]ethoxy]propyl] prop-2-enoate
CID 18346271
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate?
The IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate (CID 146525602) is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate?
The canonical SMILES for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate is C=CCCCCOCC(O)COCC(C)(C)C(=O)OCC(O)COCCCCOC(=O)C=C.
What is the InChIKey of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate?
The InChIKey is LFHCJWJEOCVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O9/c1-5-7-8-9-12-29-15-20(25)17-31-19-24(3,4)23(28)33-18-21(26)16-30-13-10-11-14-32-22(27)6-2/h5-6,20-21,25-26H,1-2,7-19H2,3-4H3.
What are the key properties of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate?
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate has a molecular weight of 474.59 g/mol, XLogP of 2.19, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 146525602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).