7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one

C23H40O4 — CID 157191804

About 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one

7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one (PubChem CID 157191804) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one.

Molecular Properties

• Compound Name: 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
• PubChem CID: 157191804
• Molecular Formula: C23H40O4
• Molecular Weight: 380.57 g/mol
• Exact Mass: 380.29
• IUPAC Name: 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
• SMILES: C=CC(=O)CCC(C)COCC(CC)(CC)COCC(C)CCC(=O)C=C
• InChI: InChI=1S/C23H40O4/c1-7-21(24)13-11-19(5)15-26-17-23(9-3,10-4)18-27-16-20(6)12-14-22(25)8-2/h7-8,19-20H,1-2,9-18H2,3-6H3
• InChIKey: QSSHQPHHUQSXFF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one?

The IUPAC name of 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one (CID 157191804) is 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one.

What is the SMILES notation for 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one?

The canonical SMILES for 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one is C=CC(=O)CCC(C)COCC(CC)(CC)COCC(C)CCC(=O)C=C.

What is the InChIKey of 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one?

The InChIKey is QSSHQPHHUQSXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-7-21(24)13-11-19(5)15-26-17-23(9-3,10-4)18-27-16-20(6)12-14-22(25)8-2/h7-8,19-20H,1-2,9-18H2,3-6H3.

What are the key properties of 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one?

7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one has a molecular weight of 380.57 g/mol, XLogP of 5.17, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one is sourced from PubChem (CID 157191804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).