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

C35H46O6 — CID 138711126

IUPAC[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C35H46O6/c1-5-6-7-8-27-9-11-28(12-10-27)29-13-15-30(16-14-29)31-17-19-32(20-18-31)33(23-40-34(37)25(2)21-36)24-41-35(38)26(3)22-39-4/h13-20,27-28,33,36H,2-3,5-12,21-24H2,1,4H3
InChIKeyOZRXERUSBISXBD-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.13
Rot. Bonds16

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

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138711126) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138711126
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C35H46O6/c1-5-6-7-8-27-9-11-28(12-10-27)29-13-15-30(16-14-29)31-17-19-32(20-18-31)33(23-40-34(37)25(2)21-36)24-41-35(38)26(3)22-39-4/h13-20,27-28,33,36H,2-3,5-12,21-24H2,1,4H3
InChIKeyOZRXERUSBISXBD-UHFFFAOYSA-N
XLogP7.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 57.13
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-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[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-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711140
[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711628
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244451
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700

Frequently Asked Questions

What is the IUPAC name of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138711126) is [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is OZRXERUSBISXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-5-6-7-8-27-9-11-28(12-10-27)29-13-15-30(16-14-29)31-17-19-32(20-18-31)33(23-40-34(37)25(2)21-36)24-41-35(38)26(3)22-39-4/h13-20,27-28,33,36H,2-3,5-12,21-24H2,1,4H3.
What are the key properties of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 562.75 g/mol, XLogP of 7.13, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138711126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).