[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate

C29H36O8 — CID 57254030

IUPAC[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)C=CC
InChIInChI=1S/C29H36O8/c1-5-11-27(32)36-19-21(30)17-34-25-15-9-7-13-23(25)29(3,4)24-14-8-10-16-26(24)35-18-22(31)20-37-28(33)12-6-2/h5-16,21-22,30-31H,17-20H2,1-4H3
InChIKeyRJGJDYAPBJJGPI-UHFFFAOYSA-N
MW512.60 g/mol
LogP3.73
Rot. Bonds14

About [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate

[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate (PubChem CID 57254030) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
PubChem CID57254030
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)C=CC
InChIInChI=1S/C29H36O8/c1-5-11-27(32)36-19-21(30)17-34-25-15-9-7-13-23(25)29(3,4)24-14-8-10-16-26(24)35-18-22(31)20-37-28(33)12-6-2/h5-16,21-22,30-31H,17-20H2,1-4H3
InChIKeyRJGJDYAPBJJGPI-UHFFFAOYSA-N
XLogP3.73
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 91152074
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(3-sulfanylbutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-sulfanylbutanoate
CID 87169403
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
CID 159991039
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 141091325
[2-hydroxy-3-[4-[2-[4-(4-methyl-3-oxopent-4-enoxy)phenyl]propan-2-yl]phenoxy]propyl] but-2-enoate
CID 69305186
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469584
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
CID 139769576
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate (CID 57254030) is [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COC(=O)C=CC.
What is the InChIKey of [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate?
The InChIKey is RJGJDYAPBJJGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-5-11-27(32)36-19-21(30)17-34-25-15-9-7-13-23(25)29(3,4)24-14-8-10-16-26(24)35-18-22(31)20-37-28(33)12-6-2/h5-16,21-22,30-31H,17-20H2,1-4H3.
What are the key properties of [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate?
[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 3.73, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 57254030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).