3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol

C32H49ClO2 — CID 90659435

About 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol

3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol (PubChem CID 90659435) has the molecular formula C32H49ClO2 and a molecular weight of 501.20 g/mol. Its IUPAC name is 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol.

Molecular Properties

• Compound Name: 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
• PubChem CID: 90659435
• Molecular Formula: C32H49ClO2
• Molecular Weight: 501.20 g/mol
• Exact Mass: 500.34
• IUPAC Name: 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
• SMILES: C=CCCl.CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C29H44O2.C3H5Cl/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12;1-2-3-4/h14-17,30-31H,13H2,1-12H3;2H,1,3H2
• InChIKey: CJDCDGCADCOXCO-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.20
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?

The IUPAC name of 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol (CID 90659435) is 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol.

What is the SMILES notation for 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?

The canonical SMILES for 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol is C=CCCl.CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?

The InChIKey is CJDCDGCADCOXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2.C3H5Cl/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12;1-2-3-4/h14-17,30-31H,13H2,1-12H3;2H,1,3H2.

What are the key properties of 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol?

3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol has a molecular weight of 501.20 g/mol, XLogP of 9.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 90659435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).