[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate

C28H34O5 — CID 58453526

IUPAC[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1ccc(C(=O)Oc2ccc(C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1
InChIInChI=1S/C28H34O5/c1-18(2)17-31-23-11-7-21(8-12-23)27(29)32-24-13-9-22(10-14-24)28(30)33-26-16-20(5)6-15-25(26)19(3)4/h7-14,19-20,25-26H,1,6,15-17H2,2-5H3
InChIKeyMJPNTXMSMFCULP-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.48
Rot. Bonds8

About [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate

[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate (PubChem CID 58453526) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate.

Molecular Properties

Compound Name[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
PubChem CID58453526
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1ccc(C(=O)Oc2ccc(C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1
InChIInChI=1S/C28H34O5/c1-18(2)17-31-23-11-7-21(8-12-23)27(29)32-24-13-9-22(10-14-24)28(30)33-26-16-20(5)6-15-25(26)19(3)4/h7-14,19-20,25-26H,1,6,15-17H2,2-5H3
InChIKeyMJPNTXMSMFCULP-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261121
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261230
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 58261171
(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate
CID 101257528
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261133
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate?
The IUPAC name of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate (CID 58453526) is [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate.
What is the SMILES notation for [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate?
The canonical SMILES for [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate is C=C(C)COc1ccc(C(=O)Oc2ccc(C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1.
What is the InChIKey of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate?
The InChIKey is MJPNTXMSMFCULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-18(2)17-31-23-11-7-21(8-12-23)27(29)32-24-13-9-22(10-14-24)28(30)33-26-16-20(5)6-15-25(26)19(3)4/h7-14,19-20,25-26H,1,6,15-17H2,2-5H3.
What are the key properties of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate?
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate has a molecular weight of 450.58 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate is sourced from PubChem (CID 58453526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).