[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate

C29H36O10 — CID 159991039

IUPAC[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COOC(=O)C(=C)C
InChIInChI=1S/C29H36O10/c1-19(2)27(32)38-36-17-21(30)15-34-25-13-9-7-11-23(25)29(5,6)24-12-8-10-14-26(24)35-16-22(31)18-37-39-28(33)20(3)4/h7-14,21-22,30-31H,1,3,15-18H2,2,4-6H3
InChIKeyOGYIAUZZUQVMAF-UHFFFAOYSA-N
MW544.60 g/mol
LogP3.59
Rot. Bonds16

About [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate

[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate (PubChem CID 159991039) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
PubChem CID159991039
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COOC(=O)C(=C)C
InChIInChI=1S/C29H36O10/c1-19(2)27(32)38-36-17-21(30)15-34-25-13-9-7-11-23(25)29(5,6)24-12-8-10-14-26(24)35-16-22(31)18-37-39-28(33)20(3)4/h7-14,21-22,30-31H,1,3,15-18H2,2,4-6H3
InChIKeyOGYIAUZZUQVMAF-UHFFFAOYSA-N
XLogP3.59
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030
[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-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 154273531
1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22011551
[3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 67111951
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
CID 129118587
[2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]propyl] 2-methylprop-2-enoate
CID 145447024
[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 22141672
1-prop-2-enoxy-2-[2-(2-prop-2-enoxyphenyl)propan-2-yl]benzene
CID 121396887
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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
The IUPAC name of [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) is [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate.
What is the SMILES notation for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
The canonical SMILES for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCC(O)COc1ccccc1C(C)(C)c1ccccc1OCC(O)COOC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
The InChIKey is OGYIAUZZUQVMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O10/c1-19(2)27(32)38-36-17-21(30)15-34-25-13-9-7-11-23(25)29(5,6)24-12-8-10-14-26(24)35-16-22(31)18-37-39-28(33)20(3)4/h7-14,21-22,30-31H,1,3,15-18H2,2,4-6H3.
What are the key properties of [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate?
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate has a molecular weight of 544.60 g/mol, XLogP of 3.59, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 159991039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).