[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C28H40O6 — CID 134246571

IUPAC[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(C2CCC(CCCCC)OC2)cc1
InChIInChI=1S/C28H40O6/c1-5-6-7-8-26-14-13-25(19-32-26)24-11-9-22(10-12-24)15-23(17-33-27(30)20(2)3)18-34-28(31)21(4)16-29/h9-12,23,25-26,29H,2,4-8,13-19H2,1,3H3
InChIKeyMPWUAZNDRGYEQY-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.90
Rot. Bonds14

About [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246571) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246571
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(C2CCC(CCCCC)OC2)cc1
InChIInChI=1S/C28H40O6/c1-5-6-7-8-26-14-13-25(19-32-26)24-11-9-22(10-12-24)15-23(17-33-27(30)20(2)3)18-34-28(31)21(4)16-29/h9-12,23,25-26,29H,2,4-8,13-19H2,1,3H3
InChIKeyMPWUAZNDRGYEQY-UHFFFAOYSA-N
XLogP4.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.90
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

[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246597
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[5-[4-(6-pentylnaphthalen-2-yl)phenyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244453
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
[2-[[4-[4-[2-[4-(4-fluorobutyl)cyclohexyl]ethyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246562
[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246668
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246571) is [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(C2CCC(CCCCC)OC2)cc1.
What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is MPWUAZNDRGYEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-5-6-7-8-26-14-13-25(19-32-26)24-11-9-22(10-12-24)15-23(17-33-27(30)20(2)3)18-34-28(31)21(4)16-29/h9-12,23,25-26,29H,2,4-8,13-19H2,1,3H3.
What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 472.62 g/mol, XLogP of 4.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).