4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate

C33H44O6 — CID 90874273

IUPAC4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate
SMILESC=CCOOCCCCOc1ccc(C2CCC(c3ccc(OCCCCOC(=O)C=C)cc3C)CC2)cc1
InChIInChI=1S/C33H44O6/c1-4-20-38-39-24-9-8-21-35-30-16-14-28(15-17-30)27-10-12-29(13-11-27)32-19-18-31(25-26(32)3)36-22-6-7-23-37-33(34)5-2/h4-5,14-19,25,27,29H,1-2,6-13,20-24H2,3H3
InChIKeyKERFGKXJHULWNG-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.62
Rot. Bonds18

About 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate

4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate (PubChem CID 90874273) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate
PubChem CID90874273
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate
SMILESC=CCOOCCCCOc1ccc(C2CCC(c3ccc(OCCCCOC(=O)C=C)cc3C)CC2)cc1
InChIInChI=1S/C33H44O6/c1-4-20-38-39-24-9-8-21-35-30-16-14-28(15-17-30)27-10-12-29(13-11-27)32-19-18-31(25-26(32)3)36-22-6-7-23-37-33(34)5-2/h4-5,14-19,25,27,29H,1-2,6-13,20-24H2,3H3
InChIKeyKERFGKXJHULWNG-UHFFFAOYSA-N
XLogP7.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
4-prop-2-enylperoxybutyl prop-2-enoate
CID 20675769
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid
CID 69491799
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate (CID 90874273) is 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate is C=CCOOCCCCOc1ccc(C2CCC(c3ccc(OCCCCOC(=O)C=C)cc3C)CC2)cc1.
What is the InChIKey of 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate?
The InChIKey is KERFGKXJHULWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O6/c1-4-20-38-39-24-9-8-21-35-30-16-14-28(15-17-30)27-10-12-29(13-11-27)32-19-18-31(25-26(32)3)36-22-6-7-23-37-33(34)5-2/h4-5,14-19,25,27,29H,1-2,6-13,20-24H2,3H3.
What are the key properties of 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate?
4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate has a molecular weight of 536.71 g/mol, XLogP of 7.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[4-[4-(4-prop-2-enylperoxybutoxy)phenyl]cyclohexyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 90874273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).