[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C31H36O5 — CID 59595654

IUPAC[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESC=CC(=O)Oc1ccc(C#CC2CCC(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C31H36O5/c1-6-28(32)35-25-14-9-22(10-15-25)7-8-23-11-16-26(17-12-23)36-29(33)18-13-24-19-21(2)30(34)27(20-24)31(3,4)5/h6,9-10,14-15,19-20,23,26,34H,1,11-13,16-18H2,2-5H3
InChIKeyCMUCBMAJZNMKBP-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.18
Rot. Bonds6

About [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 59595654) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID59595654
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESC=CC(=O)Oc1ccc(C#CC2CCC(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C31H36O5/c1-6-28(32)35-25-14-9-22(10-15-25)7-8-23-11-16-26(17-12-23)36-29(33)18-13-24-19-21(2)30(34)27(20-24)31(3,4)5/h6,9-10,14-15,19-20,23,26,34H,1,11-13,16-18H2,2-5H3
InChIKeyCMUCBMAJZNMKBP-UHFFFAOYSA-N
XLogP6.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]-3-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-3-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate;[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]benzoate;[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 158297658
[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate
CID 59595664
(4-prop-2-enoyloxyphenyl) 4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]cyclohexa-2,4-diene-1-carboxylate
CID 163429336
[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 59595674
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
3-prop-2-enoxypropyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 162515654
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 155475940
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 59595654) is [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is C=CC(=O)Oc1ccc(C#CC2CCC(OC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)CC2)cc1.
What is the InChIKey of [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is CMUCBMAJZNMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O5/c1-6-28(32)35-25-14-9-22(10-15-25)7-8-23-11-16-26(17-12-23)36-29(33)18-13-24-19-21(2)30(34)27(20-24)31(3,4)5/h6,9-10,14-15,19-20,23,26,34H,1,11-13,16-18H2,2-5H3.
What are the key properties of [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 488.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]cyclohexyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 59595654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).