2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C41H54O8 — CID 134246660

IUPAC2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C3=CCC(C4CCC(CCCCC)CC4)CC3)cc2)c1
InChIInChI=1S/C41H54O8/c1-4-5-6-7-31-8-10-32(11-9-31)33-12-14-34(15-13-33)35-16-18-36(19-17-35)37-24-38(46-20-22-48-40(44)29(2)27-42)26-39(25-37)47-21-23-49-41(45)30(3)28-43/h14,16-19,24-26,31-33,42-43H,2-13,15,20-23,27-28H2,1H3
InChIKeyHRJJLZWSRWCKFS-UHFFFAOYSA-N
MW674.87 g/mol
LogP7.86
Rot. Bonds19

About 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246660) has the molecular formula C41H54O8 and a molecular weight of 674.87 g/mol. Its IUPAC name is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246660
Molecular FormulaC41H54O8
Molecular Weight674.87 g/mol
Exact Mass674.38
IUPAC Name2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C3=CCC(C4CCC(CCCCC)CC4)CC3)cc2)c1
InChIInChI=1S/C41H54O8/c1-4-5-6-7-31-8-10-32(11-9-31)33-12-14-34(15-13-33)35-16-18-36(19-17-35)37-24-38(46-20-22-48-40(44)29(2)27-42)26-39(25-37)47-21-23-49-41(45)30(3)28-43/h14,16-19,24-26,31-33,42-43H,2-13,15,20-23,27-28H2,1H3
InChIKeyHRJJLZWSRWCKFS-UHFFFAOYSA-N
XLogP7.86
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 57.86
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-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-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

[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 160729976
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164111
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol
CID 142281847
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
3-[2-[4-(2-hydroxyethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl prop-2-enoate
CID 134193880
N-methyl-N-[2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenoxy]ethyl]prop-2-enamide
CID 134244941
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134246660) is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C3=CCC(C4CCC(CCCCC)CC4)CC3)cc2)c1.
What is the InChIKey of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is HRJJLZWSRWCKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54O8/c1-4-5-6-7-31-8-10-32(11-9-31)33-12-14-34(15-13-33)35-16-18-36(19-17-35)37-24-38(46-20-22-48-40(44)29(2)27-42)26-39(25-37)47-21-23-49-41(45)30(3)28-43/h14,16-19,24-26,31-33,42-43H,2-13,15,20-23,27-28H2,1H3.
What are the key properties of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 674.87 g/mol, XLogP of 7.86, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).