2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate

C46H62O8 — CID 118360544

IUPAC2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(CCCC(C)(CO)CO)cc2CC)c(OCCOC(=O)C(=C)C)cc1CCc1ccc(CCCCC)cc1
InChIInChI=1S/C46H62O8/c1-8-10-11-13-35-15-17-36(18-16-35)19-21-39-29-43(52-25-27-54-45(50)34(5)6)41(30-42(39)51-24-26-53-44(49)33(3)4)40-22-20-37(28-38(40)9-2)14-12-23-46(7,31-47)32-48/h15-18,20,22,28-30,47-48H,3,5,8-14,19,21,23-27,31-32H2,1-2,4,6-7H3
InChIKeyJRTNCKGMXJCPDB-UHFFFAOYSA-N
MW742.99 g/mol
LogP8.74
Rot. Bonds25

About 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 118360544) has the molecular formula C46H62O8 and a molecular weight of 742.99 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID118360544
Molecular FormulaC46H62O8
Molecular Weight742.99 g/mol
Exact Mass742.44
IUPAC Name2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(CCCC(C)(CO)CO)cc2CC)c(OCCOC(=O)C(=C)C)cc1CCc1ccc(CCCCC)cc1
InChIInChI=1S/C46H62O8/c1-8-10-11-13-35-15-17-36(18-16-35)19-21-39-29-43(52-25-27-54-45(50)34(5)6)41(30-42(39)51-24-26-53-44(49)33(3)4)40-22-20-37(28-38(40)9-2)14-12-23-46(7,31-47)32-48/h15-18,20,22,28-30,47-48H,3,5,8-14,19,21,23-27,31-32H2,1-2,4,6-7H3
InChIKeyJRTNCKGMXJCPDB-UHFFFAOYSA-N
XLogP8.74
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2-[4-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[2-(3-prop-1-en-2-yloxiran-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146589268
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735536
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
2-[2-[4-[4,4-bis(hydroxymethyl)-5,5-dimethylhexoxy]-3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 134300281
2-[2-[4-[3,3-bis(hydroxymethyl)hexoxy]-3-[2-(4-prop-1-en-2-yloxetan-2-yl)oxyethyl]phenyl]-5-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155238515
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122647
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 118360544) is 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(CCCC(C)(CO)CO)cc2CC)c(OCCOC(=O)C(=C)C)cc1CCc1ccc(CCCCC)cc1.
What is the InChIKey of 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is JRTNCKGMXJCPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O8/c1-8-10-11-13-35-15-17-36(18-16-35)19-21-39-29-43(52-25-27-54-45(50)34(5)6)41(30-42(39)51-24-26-53-44(49)33(3)4)40-22-20-37(28-38(40)9-2)14-12-23-46(7,31-47)32-48/h15-18,20,22,28-30,47-48H,3,5,8-14,19,21,23-27,31-32H2,1-2,4,6-7H3.
What are the key properties of 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 742.99 g/mol, XLogP of 8.74, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-ethyl-4-[5-hydroxy-4-(hydroxymethyl)-4-methylpentyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(4-pentylphenyl)ethyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118360544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).