5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one

C17H32O4 — CID 88984004

IUPAC5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one
SMILESCCCCC(OC(C)CC)C(=O)C(C)(CC)OCC(C)=O
InChIInChI=1S/C17H32O4/c1-7-10-11-15(21-14(5)8-2)16(19)17(6,9-3)20-12-13(4)18/h14-15H,7-12H2,1-6H3
InChIKeyMXHQJLFBIVCYPM-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.70
Rot. Bonds12

About 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one

5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one (PubChem CID 88984004) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one.

Molecular Properties

Compound Name5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one
PubChem CID88984004
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one
SMILESCCCCC(OC(C)CC)C(=O)C(C)(CC)OCC(C)=O
InChIInChI=1S/C17H32O4/c1-7-10-11-15(21-14(5)8-2)16(19)17(6,9-3)20-12-13(4)18/h14-15H,7-12H2,1-6H3
InChIKeyMXHQJLFBIVCYPM-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one?
The IUPAC name of 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one (CID 88984004) is 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one.
What is the SMILES notation for 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one?
The canonical SMILES for 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one is CCCCC(OC(C)CC)C(=O)C(C)(CC)OCC(C)=O.
What is the InChIKey of 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one?
The InChIKey is MXHQJLFBIVCYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-10-11-15(21-14(5)8-2)16(19)17(6,9-3)20-12-13(4)18/h14-15H,7-12H2,1-6H3.
What are the key properties of 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one?
5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one has a molecular weight of 300.44 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-3-methyl-3-(2-oxopropoxy)nonan-4-one is sourced from PubChem (CID 88984004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).