[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate

C29H42O6 — CID 138529515

IUPAC[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)COc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H42O6/c1-5-6-7-8-23-9-11-25(12-10-23)26-13-15-27(16-14-26)33-18-24(19-34-28(31)21(2)3)20-35-29(32)22(4)17-30/h13-16,23-25,30H,2,4-12,17-20H2,1,3H3
InChIKeyNYFJKIQDPPWXKC-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.75
Rot. Bonds15

About [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529515) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529515
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)COc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C29H42O6/c1-5-6-7-8-23-9-11-25(12-10-23)26-13-15-27(16-14-26)33-18-24(19-34-28(31)21(2)3)20-35-29(32)22(4)17-30/h13-16,23-25,30H,2,4-12,17-20H2,1,3H3
InChIKeyNYFJKIQDPPWXKC-UHFFFAOYSA-N
XLogP5.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.75
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'}

Analyze [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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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-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
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246597
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[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-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529515) is [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)COc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is NYFJKIQDPPWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-5-6-7-8-23-9-11-25(12-10-23)26-13-15-27(16-14-26)33-18-24(19-34-28(31)21(2)3)20-35-29(32)22(4)17-30/h13-16,23-25,30H,2,4-12,17-20H2,1,3H3.
What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 486.65 g/mol, XLogP of 5.75, 15 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-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).