(4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate

C33H44O3 — CID 20717280

IUPAC(4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate
SMILESCCCOC1CCC(C2CCC(/C=C/c3ccc(C(=O)Oc4ccc(CCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C33H44O3/c1-3-5-25-12-20-32(21-13-25)36-33(34)30-16-10-27(11-17-30)7-6-26-8-14-28(15-9-26)29-18-22-31(23-19-29)35-24-4-2/h6-7,10-13,16-17,20-21,26,28-29,31H,3-5,8-9,14-15,18-19,22-24H2,1-2H3/b7-6+
InChIKeyIOMZOGBOFHLFSB-VOTSOKGWSA-N
MW488.71 g/mol
LogP8.66
Rot. Bonds10

About (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate

(4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate (PubChem CID 20717280) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate
PubChem CID20717280
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name(4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate
SMILESCCCOC1CCC(C2CCC(/C=C/c3ccc(C(=O)Oc4ccc(CCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C33H44O3/c1-3-5-25-12-20-32(21-13-25)36-33(34)30-16-10-27(11-17-30)7-6-26-8-14-28(15-9-26)29-18-22-31(23-19-29)35-24-4-2/h6-7,10-13,16-17,20-21,26,28-29,31H,3-5,8-9,14-15,18-19,22-24H2,1-2H3/b7-6+
InChIKeyIOMZOGBOFHLFSB-VOTSOKGWSA-N
XLogP8.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate with MolForge

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Related Compounds

(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-propylphenyl) 4-bromobenzoate
CID 19184745
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
CID 88523492
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-pentylphenyl) 4-formylbenzoate
CID 14085632

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate?
The IUPAC name of (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate (CID 20717280) is (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate.
What is the SMILES notation for (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate?
The canonical SMILES for (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate is CCCOC1CCC(C2CCC(/C=C/c3ccc(C(=O)Oc4ccc(CCC)cc4)cc3)CC2)CC1.
What is the InChIKey of (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate?
The InChIKey is IOMZOGBOFHLFSB-VOTSOKGWSA-N. The full InChI is InChI=1S/C33H44O3/c1-3-5-25-12-20-32(21-13-25)36-33(34)30-16-10-27(11-17-30)7-6-26-8-14-28(15-9-26)29-18-22-31(23-19-29)35-24-4-2/h6-7,10-13,16-17,20-21,26,28-29,31H,3-5,8-9,14-15,18-19,22-24H2,1-2H3/b7-6+.
What are the key properties of (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate?
(4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate has a molecular weight of 488.71 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]benzoate is sourced from PubChem (CID 20717280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).