[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

C33H42O8 — CID 135164178

IUPAC[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2CC)cc1OCOC(=O)C(=C)CO
InChIInChI=1S/C33H42O8/c1-5-7-24-8-10-26(11-9-24)27-12-14-29(25(6-2)16-27)28-13-15-30(38-20-40-32(36)22(3)18-34)31(17-28)39-21-41-33(37)23(4)19-35/h12-17,24,26,34-35H,3-11,18-21H2,1-2H3
InChIKeyCHTJEFWUZNKDSR-UHFFFAOYSA-N
MW566.69 g/mol
LogP5.85
Rot. Bonds15

About [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164178) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164178
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2CC)cc1OCOC(=O)C(=C)CO
InChIInChI=1S/C33H42O8/c1-5-7-24-8-10-26(11-9-24)27-12-14-29(25(6-2)16-27)28-13-15-30(38-20-40-32(36)22(3)18-34)31(17-28)39-21-41-33(37)23(4)19-35/h12-17,24,26,34-35H,3-11,18-21H2,1-2H3
InChIKeyCHTJEFWUZNKDSR-UHFFFAOYSA-N
XLogP5.85
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135172816
[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711628
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
2-[2-(2-hydroxyethoxy)-5-(4-propylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193064
[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 155156367
2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244334
[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
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 139427834
[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155300303
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155300298

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (CID 135164178) is [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCOc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2CC)cc1OCOC(=O)C(=C)CO.
What is the InChIKey of [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CHTJEFWUZNKDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O8/c1-5-7-24-8-10-26(11-9-24)27-12-14-29(25(6-2)16-27)28-13-15-30(38-20-40-32(36)22(3)18-34)31(17-28)39-21-41-33(37)23(4)19-35/h12-17,24,26,34-35H,3-11,18-21H2,1-2H3.
What are the key properties of [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 566.69 g/mol, XLogP of 5.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).