[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate

C42H58O7 — CID 146668707

IUPAC[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1CC)(COC(=O)C(=C)O)COC(=O)C(C)C
InChIInChI=1S/C42H58O7/c1-8-10-11-12-32-13-15-34(16-14-32)35-17-19-36(20-18-35)38-22-21-37(33(9-2)25-38)23-24-42(26-47-39(44)29(3)4,27-48-40(45)30(5)6)28-49-41(46)31(7)43/h17-22,25,30,32,34,43H,3,7-16,23-24,26-28H2,1-2,4-6H3
InChIKeyGHGYBAJAYSSNIA-UHFFFAOYSA-N
MW674.92 g/mol
LogP9.62
Rot. Bonds19

About [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate

[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate (PubChem CID 146668707) has the molecular formula C42H58O7 and a molecular weight of 674.92 g/mol. Its IUPAC name is [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate
PubChem CID146668707
Molecular FormulaC42H58O7
Molecular Weight674.92 g/mol
Exact Mass674.42
IUPAC Name[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1CC)(COC(=O)C(=C)O)COC(=O)C(C)C
InChIInChI=1S/C42H58O7/c1-8-10-11-12-32-13-15-34(16-14-32)35-17-19-36(20-18-35)38-22-21-37(33(9-2)25-38)23-24-42(26-47-39(44)29(3)4,27-48-40(45)30(5)6)28-49-41(46)31(7)43/h17-22,25,30,32,34,43H,3,7-16,23-24,26-28H2,1-2,4-6H3
InChIKeyGHGYBAJAYSSNIA-UHFFFAOYSA-N
XLogP9.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate with MolForge

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Related Compounds

2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
3-[2-[2-(aminomethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
CID 155300570
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300525
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
3-[2-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)propoxy]-5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
CID 155300149
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
CID 155156094
[2-[[5-ethyl-2-[3-(2-oxopropanoyloxy)propyl]-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 155156930

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate?
The IUPAC name of [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate (CID 146668707) is [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate.
What is the SMILES notation for [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate?
The canonical SMILES for [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate is C=C(C)C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1CC)(COC(=O)C(=C)O)COC(=O)C(C)C.
What is the InChIKey of [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate?
The InChIKey is GHGYBAJAYSSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O7/c1-8-10-11-12-32-13-15-34(16-14-32)35-17-19-36(20-18-35)38-22-21-37(33(9-2)25-38)23-24-42(26-47-39(44)29(3)4,27-48-40(45)30(5)6)28-49-41(46)31(7)43/h17-22,25,30,32,34,43H,3,7-16,23-24,26-28H2,1-2,4-6H3.
What are the key properties of [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate?
[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate has a molecular weight of 674.92 g/mol, XLogP of 9.62, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate is sourced from PubChem (CID 146668707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).