3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate

C51H68O9 — CID 154609909

IUPAC3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCCOc1ccc(-c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc(-c3ccc(OCCCOC(=O)C(=C)CO)cc3)c2OCC)cc1
InChIInChI=1S/C51H68O9/c1-5-7-8-11-38-12-14-39(15-13-38)40-16-18-41(19-17-40)44-32-47(42-20-24-45(25-21-42)57-28-9-30-59-50(54)36(3)34-52)49(56-6-2)48(33-44)43-22-26-46(27-23-43)58-29-10-31-60-51(55)37(4)35-53/h20-27,32-33,38-41,52-53H,3-19,28-31,34-35H2,1-2H3
InChIKeyNJCCVEPQDRUOBO-UHFFFAOYSA-N
MW825.10 g/mol
LogP10.80
Rot. Bonds24

About 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate

3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 154609909) has the molecular formula C51H68O9 and a molecular weight of 825.10 g/mol. Its IUPAC name is 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID154609909
Molecular FormulaC51H68O9
Molecular Weight825.10 g/mol
Exact Mass824.49
IUPAC Name3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCCOc1ccc(-c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc(-c3ccc(OCCCOC(=O)C(=C)CO)cc3)c2OCC)cc1
InChIInChI=1S/C51H68O9/c1-5-7-8-11-38-12-14-39(15-13-38)40-16-18-41(19-17-40)44-32-47(42-20-24-45(25-21-42)57-28-9-30-59-50(54)36(3)34-52)49(56-6-2)48(33-44)43-22-26-46(27-23-43)58-29-10-31-60-51(55)37(4)35-53/h20-27,32-33,38-41,52-53H,3-19,28-31,34-35H2,1-2H3
InChIKeyNJCCVEPQDRUOBO-UHFFFAOYSA-N
XLogP10.80
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.10
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

3-[[2-ethoxy-3-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl-dimethylsilyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 154609875
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 155017750
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164111
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246660
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
3-[[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276964
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate (CID 154609909) is 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCCOc1ccc(-c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc(-c3ccc(OCCCOC(=O)C(=C)CO)cc3)c2OCC)cc1.
What is the InChIKey of 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NJCCVEPQDRUOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68O9/c1-5-7-8-11-38-12-14-39(15-13-38)40-16-18-41(19-17-40)44-32-47(42-20-24-45(25-21-42)57-28-9-30-59-50(54)36(3)34-52)49(56-6-2)48(33-44)43-22-26-46(27-23-43)58-29-10-31-60-51(55)37(4)35-53/h20-27,32-33,38-41,52-53H,3-19,28-31,34-35H2,1-2H3.
What are the key properties of 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?
3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 825.10 g/mol, XLogP of 10.80, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 154609909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).