methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate

C30H38O4 — CID 162209413

IUPACmethane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC.C=C(C)C(=O)OCc1ccc(CC2CCC(c3ccc(COC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C29H34O4.CH4/c1-20(2)28(30)32-18-24-7-5-22(6-8-24)17-23-9-13-26(14-10-23)27-15-11-25(12-16-27)19-33-29(31)21(3)4;/h5-8,11-12,15-16,23,26H,1,3,9-10,13-14,17-19H2,2,4H3;1H4
InChIKeyZSQHJWRHEJDHSI-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.08
Rot. Bonds9

About methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate

methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 162209413) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID162209413
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Namemethane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC.C=C(C)C(=O)OCc1ccc(CC2CCC(c3ccc(COC(=O)C(=C)C)cc3)CC2)cc1
InChIInChI=1S/C29H34O4.CH4/c1-20(2)28(30)32-18-24-7-5-22(6-8-24)17-23-9-13-26(14-10-23)27-15-11-25(12-16-27)19-33-29(31)21(3)4;/h5-8,11-12,15-16,23,26H,1,3,9-10,13-14,17-19H2,2,4H3;1H4
InChIKeyZSQHJWRHEJDHSI-UHFFFAOYSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate (CID 162209413) is methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate is C.C=C(C)C(=O)OCc1ccc(CC2CCC(c3ccc(COC(=O)C(=C)C)cc3)CC2)cc1.
What is the InChIKey of methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is ZSQHJWRHEJDHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4.CH4/c1-20(2)28(30)32-18-24-7-5-22(6-8-24)17-23-9-13-26(14-10-23)27-15-11-25(12-16-27)19-33-29(31)21(3)4;/h5-8,11-12,15-16,23,26H,1,3,9-10,13-14,17-19H2,2,4H3;1H4.
What are the key properties of methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate?
methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 462.63 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 162209413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).