2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate

C29H38O8 — CID 134245685

IUPAC2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(C)CO)cc2)c(CCCCC)c1
InChIInChI=1S/C29H38O8/c1-4-5-6-7-24-18-26(35-15-17-37-29(33)22(3)20-31)12-13-27(24)23-8-10-25(11-9-23)34-14-16-36-28(32)21(2)19-30/h8-13,18,21,30-31H,3-7,14-17,19-20H2,1-2H3
InChIKeyAODSGLHPYNCAAS-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.11
Rot. Bonds17

About 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate

2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate (PubChem CID 134245685) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
PubChem CID134245685
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(C)CO)cc2)c(CCCCC)c1
InChIInChI=1S/C29H38O8/c1-4-5-6-7-24-18-26(35-15-17-37-29(33)22(3)20-31)12-13-27(24)23-8-10-25(11-9-23)34-14-16-36-28(32)21(2)19-30/h8-13,18,21,30-31H,3-7,14-17,19-20H2,1-2H3
InChIKeyAODSGLHPYNCAAS-UHFFFAOYSA-N
XLogP4.11
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.11
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'}

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Related Compounds

2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245679
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247654
2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
CID 142282855
2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246307
[3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate
CID 139525438
2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246126
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 135247557
2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?
The IUPAC name of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate (CID 134245685) is 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?
The canonical SMILES for 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(C)CO)cc2)c(CCCCC)c1.
What is the InChIKey of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?
The InChIKey is AODSGLHPYNCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O8/c1-4-5-6-7-24-18-26(35-15-17-37-29(33)22(3)20-31)12-13-27(24)23-8-10-25(11-9-23)34-14-16-36-28(32)21(2)19-30/h8-13,18,21,30-31H,3-7,14-17,19-20H2,1-2H3.
What are the key properties of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate has a molecular weight of 514.62 g/mol, XLogP of 4.11, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]phenoxy]ethyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 134245685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).