2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C34H46O8 — CID 135164242

IUPAC2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(=C)CO)cc2CCCCC)c(CCCCC)c1
InChIInChI=1S/C34H46O8/c1-5-7-9-11-27-21-29(39-17-19-41-33(37)25(3)23-35)13-15-31(27)32-16-14-30(22-28(32)12-10-8-6-2)40-18-20-42-34(38)26(4)24-36/h13-16,21-22,35-36H,3-12,17-20,23-24H2,1-2H3
InChIKeyOJAJNPXFODNXER-UHFFFAOYSA-N
MW582.73 g/mol
LogP5.76
Rot. Bonds21

About 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164242) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164242
Molecular FormulaC34H46O8
Molecular Weight582.73 g/mol
Exact Mass582.32
IUPAC Name2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(=C)CO)cc2CCCCC)c(CCCCC)c1
InChIInChI=1S/C34H46O8/c1-5-7-9-11-27-21-29(39-17-19-41-33(37)25(3)23-35)13-15-31(27)32-16-14-30(22-28(32)12-10-8-6-2)40-18-20-42-34(38)26(4)24-36/h13-16,21-22,35-36H,3-12,17-20,23-24H2,1-2H3
InChIKeyOJAJNPXFODNXER-UHFFFAOYSA-N
XLogP5.76
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.76
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]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134245685
2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675
[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-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769952
2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246307
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
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-[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
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
2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
CID 142282855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135164242) is 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(=C)CO)cc2CCCCC)c(CCCCC)c1.
What is the InChIKey of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is OJAJNPXFODNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O8/c1-5-7-9-11-27-21-29(39-17-19-41-33(37)25(3)23-35)13-15-31(27)32-16-14-30(22-28(32)12-10-8-6-2)40-18-20-42-34(38)26(4)24-36/h13-16,21-22,35-36H,3-12,17-20,23-24H2,1-2H3.
What are the key properties of 2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 582.73 g/mol, XLogP of 5.76, 21 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]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).