[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate

C37H54O7 — CID 134246733

IUPAC[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(CCOC(=O)C(=C)CO)CC(COC(=O)C(=C)C)Cc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C37H54O7/c1-7-8-9-10-29-11-15-33(16-12-29)34-17-13-30(14-18-34)21-32(25-44-36(40)27(4)5)22-31(24-43-35(39)26(2)3)19-20-42-37(41)28(6)23-38/h13-14,17-18,29,31-33,38H,2,4,6-12,15-16,19-25H2,1,3,5H3
InChIKeyMFGXVGUYSHVNCK-UHFFFAOYSA-N
MW610.83 g/mol
LogP7.43
Rot. Bonds20

About [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate

[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246733) has the molecular formula C37H54O7 and a molecular weight of 610.83 g/mol. Its IUPAC name is [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246733
Molecular FormulaC37H54O7
Molecular Weight610.83 g/mol
Exact Mass610.39
IUPAC Name[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(CCOC(=O)C(=C)CO)CC(COC(=O)C(=C)C)Cc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C37H54O7/c1-7-8-9-10-29-11-15-33(16-12-29)34-17-13-30(14-18-34)21-32(25-44-36(40)27(4)5)22-31(24-43-35(39)26(2)3)19-20-42-37(41)28(6)23-38/h13-14,17-18,29,31-33,38H,2,4,6-12,15-16,19-25H2,1,3,5H3
InChIKeyMFGXVGUYSHVNCK-UHFFFAOYSA-N
XLogP7.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246571
[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246716
[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246597
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245200
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246733) is [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(CCOC(=O)C(=C)CO)CC(COC(=O)C(=C)C)Cc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is MFGXVGUYSHVNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O7/c1-7-8-9-10-29-11-15-33(16-12-29)34-17-13-30(14-18-34)21-32(25-44-36(40)27(4)5)22-31(24-43-35(39)26(2)3)19-20-42-37(41)28(6)23-38/h13-14,17-18,29,31-33,38H,2,4,6-12,15-16,19-25H2,1,3,5H3.
What are the key properties of [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate?
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 610.83 g/mol, XLogP of 7.43, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).