[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C29H42O5 — CID 138529465

IUPAC[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(=C)CO)c1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H42O5/c1-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29(5,19-33-27(31)21(2)3)20-34-28(32)22(4)18-30/h14-17,23-24,30H,2,4,6-13,18-20H2,1,3,5H3
InChIKeyUAJNLXYPFQWUNE-UHFFFAOYSA-N
MW470.65 g/mol
LogP6.01
Rot. Bonds13

About [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529465) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529465
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(=C)CO)c1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H42O5/c1-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29(5,19-33-27(31)21(2)3)20-34-28(32)22(4)18-30/h14-17,23-24,30H,2,4,6-13,18-20H2,1,3,5H3
InChIKeyUAJNLXYPFQWUNE-UHFFFAOYSA-N
XLogP6.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411625
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529746
[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529750
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[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-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529465) is [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(C)(COC(=O)C(=C)CO)c1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is UAJNLXYPFQWUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)29(5,19-33-27(31)21(2)3)20-34-28(32)22(4)18-30/h14-17,23-24,30H,2,4,6-13,18-20H2,1,3,5H3.
What are the key properties of [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 470.65 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).