[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate

C31H46O3 — CID 129146251

IUPAC[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC/C=C/CCCCCOc1ccc(C2CCC(C3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C31H46O3/c1-3-25-11-13-26(14-12-25)27-15-17-28(18-16-27)29-19-21-30(22-20-29)33-23-9-7-5-6-8-10-24-34-31(32)4-2/h4,8,10,19-22,25-28H,2-3,5-7,9,11-18,23-24H2,1H3/b10-8+
InChIKeyPMBSIOUOIYYJJE-CSKARUKUSA-N
MW466.71 g/mol
LogP8.40
Rot. Bonds13

About [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate

[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate (PubChem CID 129146251) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate
PubChem CID129146251
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC/C=C/CCCCCOc1ccc(C2CCC(C3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C31H46O3/c1-3-25-11-13-26(14-12-25)27-15-17-28(18-16-27)29-19-21-30(22-20-29)33-23-9-7-5-6-8-10-24-34-31(32)4-2/h4,8,10,19-22,25-28H,2-3,5-7,9,11-18,23-24H2,1H3/b10-8+
InChIKeyPMBSIOUOIYYJJE-CSKARUKUSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate with MolForge

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130

Frequently Asked Questions

What is the IUPAC name of [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate?
The IUPAC name of [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate (CID 129146251) is [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate.
What is the SMILES notation for [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate?
The canonical SMILES for [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate is C=CC(=O)OC/C=C/CCCCCOc1ccc(C2CCC(C3CCC(CC)CC3)CC2)cc1.
What is the InChIKey of [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate?
The InChIKey is PMBSIOUOIYYJJE-CSKARUKUSA-N. The full InChI is InChI=1S/C31H46O3/c1-3-25-11-13-26(14-12-25)27-15-17-28(18-16-27)29-19-21-30(22-20-29)33-23-9-7-5-6-8-10-24-34-31(32)4-2/h4,8,10,19-22,25-28H,2-3,5-7,9,11-18,23-24H2,1H3/b10-8+.
What are the key properties of [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate?
[(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate has a molecular weight of 466.71 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenoxy]oct-2-enyl] prop-2-enoate is sourced from PubChem (CID 129146251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).