[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate

C31H42O8 — CID 157088737

IUPAC[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.C=C(C)C(=O)OCC(O)COc1ccc(C)cc1
InChIInChI=1S/C17H24O4.C14H18O4/c1-12(2)16(19)21-11-14(18)10-20-15-8-6-13(7-9-15)17(3,4)5;1-10(2)14(16)18-9-12(15)8-17-13-6-4-11(3)5-7-13/h6-9,14,18H,1,10-11H2,2-5H3;4-7,12,15H,1,8-9H2,2-3H3
InChIKeyAEKDQEDQQJNBOI-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.70
Rot. Bonds12

About [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate

[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 157088737) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
PubChem CID157088737
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.C=C(C)C(=O)OCC(O)COc1ccc(C)cc1
InChIInChI=1S/C17H24O4.C14H18O4/c1-12(2)16(19)21-11-14(18)10-20-15-8-6-13(7-9-15)17(3,4)5;1-10(2)14(16)18-9-12(15)8-17-13-6-4-11(3)5-7-13/h6-9,14,18H,1,10-11H2,2-5H3;4-7,12,15H,1,8-9H2,2-3H3
InChIKeyAEKDQEDQQJNBOI-UHFFFAOYSA-N
XLogP4.70
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.70
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-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 155318353
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate
CID 167536097
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
[2-hydroxy-3-[4-[[4-[[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]methyl]phenyl]-(4-methoxyphenyl)methyl]phenoxy]propyl] 2-methylprop-2-enoate
CID 155617136
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
CID 163962564
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
CID 165377990

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate (CID 157088737) is [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.C=C(C)C(=O)OCC(O)COc1ccc(C)cc1.
What is the InChIKey of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is AEKDQEDQQJNBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C14H18O4/c1-12(2)16(19)21-11-14(18)10-20-15-8-6-13(7-9-15)17(3,4)5;1-10(2)14(16)18-9-12(15)8-17-13-6-4-11(3)5-7-13/h6-9,14,18H,1,10-11H2,2-5H3;4-7,12,15H,1,8-9H2,2-3H3.
What are the key properties of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate?
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 542.67 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 157088737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).