[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate

C37H48O4 — CID 89349323

IUPAC[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C37H48O4/c1-6-7-8-9-28-10-12-29(13-11-28)30-22-24-37(25-23-30,31-14-18-33(19-15-31)40-35(38)26(2)3)32-16-20-34(21-17-32)41-36(39)27(4)5/h14-21,28-30H,2,4,6-13,22-25H2,1,3,5H3
InChIKeyFTDWRFUQPGYSCM-UHFFFAOYSA-N
MW556.79 g/mol
LogP9.51
Rot. Bonds11

About [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate

[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate (PubChem CID 89349323) has the molecular formula C37H48O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
PubChem CID89349323
Molecular FormulaC37H48O4
Molecular Weight556.79 g/mol
Exact Mass556.36
IUPAC Name[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C37H48O4/c1-6-7-8-9-28-10-12-29(13-11-28)30-22-24-37(25-23-30,31-14-18-33(19-15-31)40-35(38)26(2)3)32-16-20-34(21-17-32)41-36(39)27(4)5/h14-21,28-30H,2,4,6-13,22-25H2,1,3,5H3
InChIKeyFTDWRFUQPGYSCM-UHFFFAOYSA-N
XLogP9.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 89417616
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-[4-[2-(4-decylcyclohexyl)ethyl]-1-[4-(4-nitrophenoxy)phenyl]cyclohexyl]-4-(4-nitrophenoxy)benzene
CID 57189896
1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54114865
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate (CID 89349323) is [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is FTDWRFUQPGYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O4/c1-6-7-8-9-28-10-12-29(13-11-28)30-22-24-37(25-23-30,31-14-18-33(19-15-31)40-35(38)26(2)3)32-16-20-34(21-17-32)41-36(39)27(4)5/h14-21,28-30H,2,4,6-13,22-25H2,1,3,5H3.
What are the key properties of [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate?
[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 556.79 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89349323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).