(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione

C29H34Cl2O6 — CID 71763080

About (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 71763080) has the molecular formula C29H34Cl2O6 and a molecular weight of 549.49 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
• PubChem CID: 71763080
• Molecular Formula: C29H34Cl2O6
• Molecular Weight: 549.49 g/mol
• Exact Mass: 548.17
• IUPAC Name: (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
• SMILES: COc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OCCCCl)c(OC)c2)ccc1OCCCCl
• InChI: InChI=1S/C29H34Cl2O6/c1-29(2,27(32)13-9-21-7-11-23(25(19-21)34-3)36-17-5-15-30)28(33)14-10-22-8-12-24(26(20-22)35-4)37-18-6-16-31/h7-14,19-20H,5-6,15-18H2,1-4H3/b13-9+,14-10+
• InChIKey: HYJQAXQAUSSCDJ-UTLPMFLDSA-N
• XLogP: 6.61
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?

The IUPAC name of (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione (CID 71763080) is (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione.

What is the SMILES notation for (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?

The canonical SMILES for (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OCCCCl)c(OC)c2)ccc1OCCCCl.

What is the InChIKey of (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?

The InChIKey is HYJQAXQAUSSCDJ-UTLPMFLDSA-N. The full InChI is InChI=1S/C29H34Cl2O6/c1-29(2,27(32)13-9-21-7-11-23(25(19-21)34-3)36-17-5-15-30)28(33)14-10-22-8-12-24(26(20-22)35-4)37-18-6-16-31/h7-14,19-20H,5-6,15-18H2,1-4H3/b13-9+,14-10+.

What are the key properties of (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?

(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 549.49 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 71763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).