[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate

C36H50O5 — CID 91414800

IUPAC[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C36H50O5/c1-3-5-6-7-8-9-10-11-12-28-39-32-21-16-30(17-22-32)18-27-35(37)40-33-23-25-34(26-24-33)41-36(38)31-19-14-29(13-4-2)15-20-31/h16-18,21-27,29,31H,3-15,19-20,28H2,1-2H3
InChIKeyAQWUIEKIMZHVGI-UHFFFAOYSA-N
MW562.79 g/mol
LogP9.73
Rot. Bonds18

About [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate

[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 91414800) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID91414800
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C36H50O5/c1-3-5-6-7-8-9-10-11-12-28-39-32-21-16-30(17-22-32)18-27-35(37)40-33-23-25-34(26-24-33)41-36(38)31-19-14-29(13-4-2)15-20-31/h16-18,21-27,29,31H,3-15,19-20,28H2,1-2H3
InChIKeyAQWUIEKIMZHVGI-UHFFFAOYSA-N
XLogP9.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 59.73
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate (CID 91414800) is [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate is CCCCCCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is AQWUIEKIMZHVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O5/c1-3-5-6-7-8-9-10-11-12-28-39-32-21-16-30(17-22-32)18-27-35(37)40-33-23-25-34(26-24-33)41-36(38)31-19-14-29(13-4-2)15-20-31/h16-18,21-27,29,31H,3-15,19-20,28H2,1-2H3.
What are the key properties of [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate?
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 562.79 g/mol, XLogP of 9.73, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 91414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).