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

C44H58O8 — CID 146589268

IUPAC2-[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
SMILESC=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCC(C)(CO)CO)c(CCOC2OC2C(=C)C)c1
InChIInChI=1S/C44H58O8/c1-7-8-9-10-33-11-13-34(14-12-33)15-16-35-17-19-38(40(27-35)49-25-26-50-42(47)32(4)5)36-18-20-39(48-24-22-44(6,29-45)30-46)37(28-36)21-23-51-43-41(52-43)31(2)3/h11-14,17-20,27-28,41,43,45-46H,2,4,7-10,15-16,21-26,29-30H2,1,3,5-6H3
InChIKeyGJMQIQPKZBXJLI-UHFFFAOYSA-N
MW714.94 g/mol
LogP7.99
Rot. Bonds24

About 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

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 (PubChem CID 146589268) has the molecular formula C44H58O8 and a molecular weight of 714.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146589268
Molecular FormulaC44H58O8
Molecular Weight714.94 g/mol
Exact Mass714.41
IUPAC Name2-[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
SMILESC=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCC(C)(CO)CO)c(CCOC2OC2C(=C)C)c1
InChIInChI=1S/C44H58O8/c1-7-8-9-10-33-11-13-34(14-12-33)15-16-35-17-19-38(40(27-35)49-25-26-50-42(47)32(4)5)36-18-20-39(48-24-22-44(6,29-45)30-46)37(28-36)21-23-51-43-41(52-43)31(2)3/h11-14,17-20,27-28,41,43,45-46H,2,4,7-10,15-16,21-26,29-30H2,1,3,5-6H3
InChIKeyGJMQIQPKZBXJLI-UHFFFAOYSA-N
XLogP7.99
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735749
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 139442910
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCC(C)(CO)CO)c(CCOC2OC2C(=C)C)c1.
What is the InChIKey of 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?
The InChIKey is GJMQIQPKZBXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O8/c1-7-8-9-10-33-11-13-34(14-12-33)15-16-35-17-19-38(40(27-35)49-25-26-50-42(47)32(4)5)36-18-20-39(48-24-22-44(6,29-45)30-46)37(28-36)21-23-51-43-41(52-43)31(2)3/h11-14,17-20,27-28,41,43,45-46H,2,4,7-10,15-16,21-26,29-30H2,1,3,5-6H3.
What are the key properties of 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?
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 has a molecular weight of 714.94 g/mol, XLogP of 7.99, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146589268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).