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

C47H66O8 — CID 134300281

IUPAC2-[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
SMILESC=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCCC(CO)(CO)C(C)(C)C)c(CCOC(O)C(=C)C)c1
InChIInChI=1S/C47H66O8/c1-9-10-11-13-36-14-16-37(17-15-36)18-19-38-20-22-41(43(30-38)53-28-29-55-45(51)35(4)5)39-21-23-42(40(31-39)24-27-54-44(50)34(2)3)52-26-12-25-47(32-48,33-49)46(6,7)8/h14-17,20-23,30-31,44,48-50H,2,4,9-13,18-19,24-29,32-33H2,1,3,5-8H3
InChIKeyYPNZQRJQSDCSJR-UHFFFAOYSA-N
MW759.04 g/mol
LogP9.00
Rot. Bonds25

About 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

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 (PubChem CID 134300281) has the molecular formula C47H66O8 and a molecular weight of 759.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134300281
Molecular FormulaC47H66O8
Molecular Weight759.04 g/mol
Exact Mass758.48
IUPAC Name2-[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
SMILESC=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCCC(CO)(CO)C(C)(C)C)c(CCOC(O)C(=C)C)c1
InChIInChI=1S/C47H66O8/c1-9-10-11-13-36-14-16-37(17-15-36)18-19-38-20-22-41(43(30-38)53-28-29-55-45(51)35(4)5)39-21-23-42(40(31-39)24-27-54-44(50)34(2)3)52-26-12-25-47(32-48,33-49)46(6,7)8/h14-17,20-23,30-31,44,48-50H,2,4,9-13,18-19,24-29,32-33H2,1,3,5-8H3
InChIKeyYPNZQRJQSDCSJR-UHFFFAOYSA-N
XLogP9.00
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
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
[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-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
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-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOc1cc(CCc2ccc(CCCCC)cc2)ccc1-c1ccc(OCCCC(CO)(CO)C(C)(C)C)c(CCOC(O)C(=C)C)c1.
What is the InChIKey of 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?
The InChIKey is YPNZQRJQSDCSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66O8/c1-9-10-11-13-36-14-16-37(17-15-36)18-19-38-20-22-41(43(30-38)53-28-29-55-45(51)35(4)5)39-21-23-42(40(31-39)24-27-54-44(50)34(2)3)52-26-12-25-47(32-48,33-49)46(6,7)8/h14-17,20-23,30-31,44,48-50H,2,4,9-13,18-19,24-29,32-33H2,1,3,5-8H3.
What are the key properties of 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?
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 has a molecular weight of 759.04 g/mol, XLogP of 9.00, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134300281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).