4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one

C37H52O6 — CID 145144178

About 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one

4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one (PubChem CID 145144178) has the molecular formula C37H52O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one.

Molecular Properties

• Compound Name: 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
• PubChem CID: 145144178
• Molecular Formula: C37H52O6
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.38
• IUPAC Name: 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
• SMILES: C=CC(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)C(C)COC(C)(C)C(=O)C=C)cc2)cc1
• InChI: InChI=1S/C37H52O6/c1-13-32(38)36(9,10)40-24-23-34(5,6)43-31-21-17-29(18-22-31)35(7,8)28-15-19-30(20-16-28)42-27(4)26(3)25-41-37(11,12)33(39)14-2/h13-22,26-27H,1-2,23-25H2,3-12H3
• InChIKey: PTULAPKGOWTGHP-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?

The IUPAC name of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one (CID 145144178) is 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one.

What is the SMILES notation for 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?

The canonical SMILES for 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)C(C)COC(C)(C)C(=O)C=C)cc2)cc1.

What is the InChIKey of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?

The InChIKey is PTULAPKGOWTGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O6/c1-13-32(38)36(9,10)40-24-23-34(5,6)43-31-21-17-29(18-22-31)35(7,8)28-15-19-30(20-16-28)42-27(4)26(3)25-41-37(11,12)33(39)14-2/h13-22,26-27H,1-2,23-25H2,3-12H3.

What are the key properties of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?

4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one has a molecular weight of 592.82 g/mol, XLogP of 8.06, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one is sourced from PubChem (CID 145144178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).