3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

C34H44O5 — CID 57187917

IUPAC3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
SMILESCCOC(CC1CCCCC1)Oc1ccc(C=CC(C=Cc2ccc(O)cc2)=C(CC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C34H44O5/c1-5-38-32(23-27-9-7-6-8-10-27)39-30-21-15-26(16-22-30)12-18-28(31(33(36)37)24-34(2,3)4)17-11-25-13-19-29(35)20-14-25/h11-22,27,32,35H,5-10,23-24H2,1-4H3,(H,36,37)
InChIKeyNRXFVDVBFDMVHX-UHFFFAOYSA-N
MW532.72 g/mol
LogP8.65
Rot. Bonds12

About 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid

3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid (PubChem CID 57187917) has the molecular formula C34H44O5 and a molecular weight of 532.72 g/mol. Its IUPAC name is 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
PubChem CID57187917
Molecular FormulaC34H44O5
Molecular Weight532.72 g/mol
Exact Mass532.32
IUPAC Name3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
SMILESCCOC(CC1CCCCC1)Oc1ccc(C=CC(C=Cc2ccc(O)cc2)=C(CC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C34H44O5/c1-5-38-32(23-27-9-7-6-8-10-27)39-30-21-15-26(16-22-30)12-18-28(31(33(36)37)24-34(2,3)4)17-11-25-13-19-29(35)20-14-25/h11-22,27,32,35H,5-10,23-24H2,1-4H3,(H,36,37)
InChIKeyNRXFVDVBFDMVHX-UHFFFAOYSA-N
XLogP8.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
The IUPAC name of 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid (CID 57187917) is 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
The canonical SMILES for 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid is CCOC(CC1CCCCC1)Oc1ccc(C=CC(C=Cc2ccc(O)cc2)=C(CC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
The InChIKey is NRXFVDVBFDMVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O5/c1-5-38-32(23-27-9-7-6-8-10-27)39-30-21-15-26(16-22-30)12-18-28(31(33(36)37)24-34(2,3)4)17-11-25-13-19-29(35)20-14-25/h11-22,27,32,35H,5-10,23-24H2,1-4H3,(H,36,37).
What are the key properties of 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid?
3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid has a molecular weight of 532.72 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-cyclohexyl-1-ethoxyethoxy)phenyl]ethenyl]-2-(2,2-dimethylpropyl)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 57187917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).