5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid

C27H34O3 — CID 85040938

About 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid

5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 85040938) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 85040938
• Molecular Formula: C27H34O3
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.25
• IUPAC Name: 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
• SMILES: CCCOc1c(-c2ccccc2C=CC(C)=CC(=O)O)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C27H34O3/c1-7-14-30-27-24(19(4)5)16-22(18(2)3)17-25(27)23-11-9-8-10-21(23)13-12-20(6)15-26(28)29/h8-13,15-19H,7,14H2,1-6H3,(H,28,29)
• InChIKey: FLEFMKWPBWLUHE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid (CID 85040938) is 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid is CCCOc1c(-c2ccccc2C=CC(C)=CC(=O)O)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is FLEFMKWPBWLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-7-14-30-27-24(19(4)5)16-22(18(2)3)17-25(27)23-11-9-8-10-21(23)13-12-20(6)15-26(28)29/h8-13,15-19H,7,14H2,1-6H3,(H,28,29).

What are the key properties of 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid?

5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 406.57 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 85040938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).