2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C26H40O6 — CID 145275825

IUPAC2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC)cc(C2CCC(CCCCC)CC2)c1
InChIInChI=1S/C26H40O6/c1-4-5-6-7-21-8-10-22(11-9-21)23-16-24(30-13-12-29-3)18-25(17-23)31-14-15-32-26(28)20(2)19-27/h16-18,21-22,27H,2,4-15,19H2,1,3H3
InChIKeyHLIKBPQTWNRHDT-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.04
Rot. Bonds15

About 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145275825) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID145275825
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC)cc(C2CCC(CCCCC)CC2)c1
InChIInChI=1S/C26H40O6/c1-4-5-6-7-21-8-10-22(11-9-21)23-16-24(30-13-12-29-3)18-25(17-23)31-14-15-32-26(28)20(2)19-27/h16-18,21-22,27H,2,4-15,19H2,1,3H3
InChIKeyHLIKBPQTWNRHDT-UHFFFAOYSA-N
XLogP5.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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-[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
2-[3-[2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoyloxy]ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate
CID 140881260
3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 154609909
[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
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
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
3-[[2-ethoxy-3-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl-dimethylsilyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 154609875
4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782
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-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid
CID 134245161
[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-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 145275825) is 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(OCCOC)cc(C2CCC(CCCCC)CC2)c1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is HLIKBPQTWNRHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-4-5-6-7-21-8-10-22(11-9-21)23-16-24(30-13-12-29-3)18-25(17-23)31-14-15-32-26(28)20(2)19-27/h16-18,21-22,27H,2,4-15,19H2,1,3H3.
What are the key properties of 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 448.60 g/mol, XLogP of 5.04, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145275825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).