[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

C46H66O8 — CID 155156930

IUPAC[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
SMILESC=C(C)C(=O)OCC(CO)(CO)COc1cc(CC)c(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1CCCOC(=O)C(C)=O
InChIInChI=1S/C46H66O8/c1-6-8-9-11-34-13-15-36(16-14-34)37-17-19-38(20-18-37)39-21-23-40(24-22-39)42-26-41(12-10-25-52-45(51)33(5)49)43(27-35(42)7-2)53-30-46(28-47,29-48)31-54-44(50)32(3)4/h21-24,26-27,34,36-38,47-48H,3,6-20,25,28-31H2,1-2,4-5H3
InChIKeyJRGZGKSPINSVCI-UHFFFAOYSA-N
MW747.03 g/mol
LogP9.11
Rot. Bonds21

About [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

[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 (PubChem CID 155156930) has the molecular formula C46H66O8 and a molecular weight of 747.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155156930
Molecular FormulaC46H66O8
Molecular Weight747.03 g/mol
Exact Mass746.48
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(CO)(CO)COc1cc(CC)c(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1CCCOC(=O)C(C)=O
InChIInChI=1S/C46H66O8/c1-6-8-9-11-34-13-15-36(16-14-34)37-17-19-38(20-18-37)39-21-23-40(24-22-39)42-26-41(12-10-25-52-45(51)33(5)49)43(27-35(42)7-2)53-30-46(28-47,29-48)31-54-44(50)32(3)4/h21-24,26-27,34,36-38,47-48H,3,6-20,25,28-31H2,1-2,4-5H3
InChIKeyJRGZGKSPINSVCI-UHFFFAOYSA-N
XLogP9.11
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156342
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate
CID 155156438
3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163298280
3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-hydroxypropyl)-4-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300650
3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300534
[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 155156211
2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 160568706
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
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
[2-[[4-[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorophenyl]-5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156945
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-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(CO)(CO)COc1cc(CC)c(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1CCCOC(=O)C(C)=O.
What is the InChIKey of [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?
The InChIKey is JRGZGKSPINSVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O8/c1-6-8-9-11-34-13-15-36(16-14-34)37-17-19-38(20-18-37)39-21-23-40(24-22-39)42-26-41(12-10-25-52-45(51)33(5)49)43(27-35(42)7-2)53-30-46(28-47,29-48)31-54-44(50)32(3)4/h21-24,26-27,34,36-38,47-48H,3,6-20,25,28-31H2,1-2,4-5H3.
What are the key properties of [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?
[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 has a molecular weight of 747.03 g/mol, XLogP of 9.11, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155156930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).