[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate

C32H40O8 — CID 102581574

IUPAC[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCOc1ccc(C2(c3ccc(OCCC(O)OC(=O)C=C)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C32H40O8/c1-5-28(33)39-30(35)14-18-37-26-12-10-24(20-22(26)3)32(16-8-7-9-17-32)25-11-13-27(23(4)21-25)38-19-15-31(36)40-29(34)6-2/h5-6,10-13,20-21,30-31,35-36H,1-2,7-9,14-19H2,3-4H3
InChIKeyVMZNIDHYGWPGMZ-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.19
Rot. Bonds14

About [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate

[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate (PubChem CID 102581574) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate
PubChem CID102581574
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCOc1ccc(C2(c3ccc(OCCC(O)OC(=O)C=C)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C32H40O8/c1-5-28(33)39-30(35)14-18-37-26-12-10-24(20-22(26)3)32(16-8-7-9-17-32)25-11-13-27(23(4)21-25)38-19-15-31(36)40-29(34)6-2/h5-6,10-13,20-21,30-31,35-36H,1-2,7-9,14-19H2,3-4H3
InChIKeyVMZNIDHYGWPGMZ-UHFFFAOYSA-N
XLogP5.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[1-(3-methyl-4-prop-2-enoyloxyphenyl)cyclopentyl]phenyl] prop-2-enoate
CID 59739110
1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate
CID 175433710
2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol
CID 21257839
2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclohexyl]phenoxy]ethanol
CID 18618779
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
[4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate
CID 90295507
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
[4-[1-[4-[4-[1-(4-prop-2-enoyloxyphenyl)cyclohexyl]-N-[4-[1-(4-prop-2-enoyloxyphenyl)cyclohexyl]phenyl]anilino]phenyl]cyclohexyl]phenyl] prop-2-enoate
CID 59832713
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
1-(2-ethenoxyethoxy)-4-[1-[4-(2-methoxyethoxy)phenyl]cyclohexyl]benzene
CID 20718251
2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene
CID 139394289
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate?
The IUPAC name of [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate (CID 102581574) is [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate is C=CC(=O)OC(O)CCOc1ccc(C2(c3ccc(OCCC(O)OC(=O)C=C)c(C)c3)CCCCC2)cc1C.
What is the InChIKey of [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate?
The InChIKey is VMZNIDHYGWPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O8/c1-5-28(33)39-30(35)14-18-37-26-12-10-24(20-22(26)3)32(16-8-7-9-17-32)25-11-13-27(23(4)21-25)38-19-15-31(36)40-29(34)6-2/h5-6,10-13,20-21,30-31,35-36H,1-2,7-9,14-19H2,3-4H3.
What are the key properties of [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate?
[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate has a molecular weight of 552.66 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 102581574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).