(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate

C29H36O3 — CID 173330353

IUPAC(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3C=CC=CC3)cc2)cc1
InChIInChI=1S/C29H36O3/c1-2-3-4-5-6-7-8-12-23-31-27-19-17-26(18-20-27)29(30)32-28-21-15-25(16-22-28)24-13-10-9-11-14-24/h9-11,13,15-22,24H,2-8,12,14,23H2,1H3
InChIKeyJYIXXSPALDZEEB-UHFFFAOYSA-N
MW432.60 g/mol
LogP8.02
Rot. Bonds13

About (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate

(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate (PubChem CID 173330353) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate.

Molecular Properties

Compound Name(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate
PubChem CID173330353
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3C=CC=CC3)cc2)cc1
InChIInChI=1S/C29H36O3/c1-2-3-4-5-6-7-8-12-23-31-27-19-17-26(18-20-27)29(30)32-28-21-15-25(16-22-28)24-13-10-9-11-14-24/h9-11,13,15-22,24H,2-8,12,14,23H2,1H3
InChIKeyJYIXXSPALDZEEB-UHFFFAOYSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate?
The IUPAC name of (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate (CID 173330353) is (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate.
What is the SMILES notation for (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate?
The canonical SMILES for (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3C=CC=CC3)cc2)cc1.
What is the InChIKey of (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate?
The InChIKey is JYIXXSPALDZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3/c1-2-3-4-5-6-7-8-12-23-31-27-19-17-26(18-20-27)29(30)32-28-21-15-25(16-22-28)24-13-10-9-11-14-24/h9-11,13,15-22,24H,2-8,12,14,23H2,1H3.
What are the key properties of (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate?
(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate has a molecular weight of 432.60 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate is sourced from PubChem (CID 173330353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).