3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one

C17H32O4 — CID 151422631

IUPAC3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one
SMILESCCOC(OCC)(OCC)C(C)CCCC1(C)CC(=O)C1
InChIInChI=1S/C17H32O4/c1-6-19-17(20-7-2,21-8-3)14(4)10-9-11-16(5)12-15(18)13-16/h14H,6-13H2,1-5H3
InChIKeyPAWBZNZPFPQVGX-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.93
Rot. Bonds11

About 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one

3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one (PubChem CID 151422631) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one
PubChem CID151422631
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one
SMILESCCOC(OCC)(OCC)C(C)CCCC1(C)CC(=O)C1
InChIInChI=1S/C17H32O4/c1-6-19-17(20-7-2,21-8-3)14(4)10-9-11-16(5)12-15(18)13-16/h14H,6-13H2,1-5H3
InChIKeyPAWBZNZPFPQVGX-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one?
The IUPAC name of 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one (CID 151422631) is 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one.
What is the SMILES notation for 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one?
The canonical SMILES for 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one is CCOC(OCC)(OCC)C(C)CCCC1(C)CC(=O)C1.
What is the InChIKey of 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one?
The InChIKey is PAWBZNZPFPQVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-19-17(20-7-2,21-8-3)14(4)10-9-11-16(5)12-15(18)13-16/h14H,6-13H2,1-5H3.
What are the key properties of 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one?
3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one has a molecular weight of 300.44 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(5,5,5-triethoxy-4-methylpentyl)cyclobutan-1-one is sourced from PubChem (CID 151422631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).