5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid

C27H34O3 — CID 90706399

IUPAC5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid
SMILESCOc1c(-c2cccc(C=CC(C)=CC(=O)O)c2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H34O3/c1-18(14-24(28)29)12-13-19-10-9-11-20(15-19)22-16-21(26(2,3)4)17-23(25(22)30-8)27(5,6)7/h9-17H,1-8H3,(H,28,29)
InChIKeyZLCJZYJGBPOWCQ-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.00
Rot. Bonds5

About 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid

5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 90706399) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid
PubChem CID90706399
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid
SMILESCOc1c(-c2cccc(C=CC(C)=CC(=O)O)c2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H34O3/c1-18(14-24(28)29)12-13-19-10-9-11-20(15-19)22-16-21(26(2,3)4)17-23(25(22)30-8)27(5,6)7/h9-17H,1-8H3,(H,28,29)
InChIKeyZLCJZYJGBPOWCQ-UHFFFAOYSA-N
XLogP7.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid (CID 90706399) is 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid is COc1c(-c2cccc(C=CC(C)=CC(=O)O)c2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is ZLCJZYJGBPOWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-18(14-24(28)29)12-13-19-10-9-11-20(15-19)22-16-21(26(2,3)4)17-23(25(22)30-8)27(5,6)7/h9-17H,1-8H3,(H,28,29).
What are the key properties of 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid?
5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 406.57 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-ditert-butyl-2-methoxyphenyl)phenyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 90706399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).