2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol

C36H48O6 — CID 158544909

About 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol

2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol (PubChem CID 158544909) has the molecular formula C36H48O6 and a molecular weight of 576.77 g/mol. Its IUPAC name is 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol.

Molecular Properties

• Compound Name: 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol
• PubChem CID: 158544909
• Molecular Formula: C36H48O6
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.35
• IUPAC Name: 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol
• SMILES: C/C=C/c1cc(OC)c(OC(C)CC)c(OC)c1.CCC(C)Oc1c(CO)cc(/C=C/c2ccc(C)cc2)cc1CO
• InChI: InChI=1S/C21H26O3.C15H22O3/c1-4-16(3)24-21-19(13-22)11-18(12-20(21)14-23)10-9-17-7-5-15(2)6-8-17;1-6-8-12-9-13(16-4)15(14(10-12)17-5)18-11(3)7-2/h5-12,16,22-23H,4,13-14H2,1-3H3;6,8-11H,7H2,1-5H3/b10-9+;8-6+
• InChIKey: HOZLPXACGSMLQW-LHBCCWQLSA-N
• XLogP: 8.24
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol?

The IUPAC name of 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol (CID 158544909) is 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol.

What is the SMILES notation for 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol?

The canonical SMILES for 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol is C/C=C/c1cc(OC)c(OC(C)CC)c(OC)c1.CCC(C)Oc1c(CO)cc(/C=C/c2ccc(C)cc2)cc1CO.

What is the InChIKey of 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol?

The InChIKey is HOZLPXACGSMLQW-LHBCCWQLSA-N. The full InChI is InChI=1S/C21H26O3.C15H22O3/c1-4-16(3)24-21-19(13-22)11-18(12-20(21)14-23)10-9-17-7-5-15(2)6-8-17;1-6-8-12-9-13(16-4)15(14(10-12)17-5)18-11(3)7-2/h5-12,16,22-23H,4,13-14H2,1-3H3;6,8-11H,7H2,1-5H3/b10-9+;8-6+.

What are the key properties of 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol?

2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol has a molecular weight of 576.77 g/mol, XLogP of 8.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;[2-butan-2-yloxy-3-(hydroxymethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methanol is sourced from PubChem (CID 158544909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).