[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate

C48H64O5 — CID 134246102

IUPAC[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCOC(=O)C(=C)CO)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)cc4CC)cc3)cc2CC)CC1
InChIInChI=1S/C48H64O5/c1-7-10-11-14-36-17-27-45(37(8-2)31-36)42-24-20-41(21-25-42)44-26-28-46(38(9-3)32-44)43-22-18-40(19-23-43)39(15-12-29-52-47(50)34(4)5)16-13-30-53-48(51)35(6)33-49/h17,20-21,24-28,31-32,39-40,43,49H,4,6-16,18-19,22-23,29-30,33H2,1-3,5H3
InChIKeyYBNNVPJLHNYBJV-UHFFFAOYSA-N
MW721.03 g/mol
LogP11.54
Rot. Bonds21

About [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246102) has the molecular formula C48H64O5 and a molecular weight of 721.03 g/mol. Its IUPAC name is [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246102
Molecular FormulaC48H64O5
Molecular Weight721.03 g/mol
Exact Mass720.48
IUPAC Name[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCOC(=O)C(=C)CO)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)cc4CC)cc3)cc2CC)CC1
InChIInChI=1S/C48H64O5/c1-7-10-11-14-36-17-27-45(37(8-2)31-36)42-24-20-41(21-25-42)44-26-28-46(38(9-3)32-44)43-22-18-40(19-23-43)39(15-12-29-52-47(50)34(4)5)16-13-30-53-48(51)35(6)33-49/h17,20-21,24-28,31-32,39-40,43,49H,4,6-16,18-19,22-23,29-30,33H2,1-3,5H3
InChIKeyYBNNVPJLHNYBJV-UHFFFAOYSA-N
XLogP11.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 511.54
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'}

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Related Compounds

[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246070
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 145411912
[4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411831
[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529283
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167602681
[5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245286
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246102) is [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCCC(CCCOC(=O)C(=C)CO)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)cc4CC)cc3)cc2CC)CC1.
What is the InChIKey of [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is YBNNVPJLHNYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O5/c1-7-10-11-14-36-17-27-45(37(8-2)31-36)42-24-20-41(21-25-42)44-26-28-46(38(9-3)32-44)43-22-18-40(19-23-43)39(15-12-29-52-47(50)34(4)5)16-13-30-53-48(51)35(6)33-49/h17,20-21,24-28,31-32,39-40,43,49H,4,6-16,18-19,22-23,29-30,33H2,1-3,5H3.
What are the key properties of [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 721.03 g/mol, XLogP of 11.54, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).