[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate

C31H40O8 — CID 58185814

IUPAC[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1c(C)cc(C)cc1Cc1cc(C)cc(C)c1OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C31H40O8/c1-18(2)30(34)38-16-26(32)14-36-28-22(7)9-20(5)11-24(28)13-25-12-21(6)10-23(8)29(25)37-15-27(33)17-39-31(35)19(3)4/h9-12,26-27,32-33H,1,3,13-17H2,2,4-8H3
InChIKeyWBEYOVMRHWVPAC-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.23
Rot. Bonds14

About [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 58185814) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
PubChem CID58185814
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1c(C)cc(C)cc1Cc1cc(C)cc(C)c1OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C31H40O8/c1-18(2)30(34)38-16-26(32)14-36-28-22(7)9-20(5)11-24(28)13-25-12-21(6)10-23(8)29(25)37-15-27(33)17-39-31(35)19(3)4/h9-12,26-27,32-33H,1,3,13-17H2,2,4-8H3
InChIKeyWBEYOVMRHWVPAC-UHFFFAOYSA-N
XLogP4.23
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 87751077
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
CID 156533989

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate (CID 58185814) is [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1c(C)cc(C)cc1Cc1cc(C)cc(C)c1OCC(O)COC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is WBEYOVMRHWVPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-18(2)30(34)38-16-26(32)14-36-28-22(7)9-20(5)11-24(28)13-25-12-21(6)10-23(8)29(25)37-15-27(33)17-39-31(35)19(3)4/h9-12,26-27,32-33H,1,3,13-17H2,2,4-8H3.
What are the key properties of [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 540.65 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58185814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).