3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate

C45H78O5Si — CID 140837913

IUPAC3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)ccc1CCC[Si](OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C45H78O5Si/c1-7-11-15-18-38-21-23-40(24-22-38)41-25-27-42(28-26-41)44-30-29-39(43(36-44)19-16-31-47-45(46)37(5)6)20-17-35-51(48-32-12-8-2,49-33-13-9-3)50-34-14-10-4/h29-30,36,38,40-42H,5,7-28,31-35H2,1-4,6H3
InChIKeyXBTPCKMHMTXILJ-UHFFFAOYSA-N
MW727.20 g/mol
LogP12.72
Rot. Bonds27

About 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate

3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 140837913) has the molecular formula C45H78O5Si and a molecular weight of 727.20 g/mol. Its IUPAC name is 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
PubChem CID140837913
Molecular FormulaC45H78O5Si
Molecular Weight727.20 g/mol
Exact Mass726.56
IUPAC Name3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)ccc1CCC[Si](OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C45H78O5Si/c1-7-11-15-18-38-21-23-40(24-22-38)41-25-27-42(28-26-41)44-30-29-39(43(36-44)19-16-31-47-45(46)37(5)6)20-17-35-51(48-32-12-8-2,49-33-13-9-3)50-34-14-10-4/h29-30,36,38,40-42H,5,7-28,31-35H2,1-4,6H3
InChIKeyXBTPCKMHMTXILJ-UHFFFAOYSA-N
XLogP12.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.20
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
3-[5-[2-ethyl-4-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139378071
3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526955
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 135139286
3-[2-[5-hydroxy-4-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526946
3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134527018
3-[5-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377908

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate (CID 140837913) is 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)ccc1CCC[Si](OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is XBTPCKMHMTXILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78O5Si/c1-7-11-15-18-38-21-23-40(24-22-38)41-25-27-42(28-26-41)44-30-29-39(43(36-44)19-16-31-47-45(46)37(5)6)20-17-35-51(48-32-12-8-2,49-33-13-9-3)50-34-14-10-4/h29-30,36,38,40-42H,5,7-28,31-35H2,1-4,6H3.
What are the key properties of 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate?
3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 727.20 g/mol, XLogP of 12.72, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 140837913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).