7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one

C37H68O4 — CID 157191809

About 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one

7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one (PubChem CID 157191809) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one.

Molecular Properties

• Compound Name: 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one
• PubChem CID: 157191809
• Molecular Formula: C37H68O4
• Molecular Weight: 576.95 g/mol
• Exact Mass: 576.51
• IUPAC Name: 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one
• SMILES: C=C(C)C(=O)CCC(C)COCC(CCCCCCCC)(CCCCCCCC)COCC(C)CCC(=O)C(=C)C
• InChI: InChI=1S/C37H68O4/c1-9-11-13-15-17-19-25-37(26-20-18-16-14-12-10-2,29-40-27-33(7)21-23-35(38)31(3)4)30-41-28-34(8)22-24-36(39)32(5)6/h33-34H,3,5,9-30H2,1-2,4,6-8H3
• InChIKey: PNMUUUDJZGZXAZ-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one?

The IUPAC name of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one (CID 157191809) is 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one.

What is the SMILES notation for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one?

The canonical SMILES for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)CCC(C)COCC(CCCCCCCC)(CCCCCCCC)COCC(C)CCC(=O)C(=C)C.

What is the InChIKey of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one?

The InChIKey is PNMUUUDJZGZXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O4/c1-9-11-13-15-17-19-25-37(26-20-18-16-14-12-10-2,29-40-27-33(7)21-23-35(38)31(3)4)30-41-28-34(8)22-24-36(39)32(5)6/h33-34H,3,5,9-30H2,1-2,4,6-8H3.

What are the key properties of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one?

7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one has a molecular weight of 576.95 g/mol, XLogP of 10.63, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 157191809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).