2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one

C18H33NO3 — CID 178008502

IUPAC2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one
SMILESC/N=C/C(CCCCC(=O)C(C)C)COCCC(=O)C(C)C
InChIInChI=1S/C18H33NO3/c1-14(2)17(20)9-7-6-8-16(12-19-5)13-22-11-10-18(21)15(3)4/h12,14-16H,6-11,13H2,1-5H3/b19-12+
InChIKeyQHJOYBOZUUOTQY-XDHOZWIPSA-N
MW311.47 g/mol
LogP3.72
Rot. Bonds13

About 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one

2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one (PubChem CID 178008502) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one.

Molecular Properties

Compound Name2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one
PubChem CID178008502
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one
SMILESC/N=C/C(CCCCC(=O)C(C)C)COCCC(=O)C(C)C
InChIInChI=1S/C18H33NO3/c1-14(2)17(20)9-7-6-8-16(12-19-5)13-22-11-10-18(21)15(3)4/h12,14-16H,6-11,13H2,1-5H3/b19-12+
InChIKeyQHJOYBOZUUOTQY-XDHOZWIPSA-N
XLogP3.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one?
The IUPAC name of 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one (CID 178008502) is 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one.
What is the SMILES notation for 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one?
The canonical SMILES for 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one is C/N=C/C(CCCCC(=O)C(C)C)COCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one?
The InChIKey is QHJOYBOZUUOTQY-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H33NO3/c1-14(2)17(20)9-7-6-8-16(12-19-5)13-22-11-10-18(21)15(3)4/h12,14-16H,6-11,13H2,1-5H3/b19-12+.
What are the key properties of 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one?
2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one has a molecular weight of 311.47 g/mol, XLogP of 3.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(methyliminomethyl)-9-(4-methyl-3-oxopentoxy)nonan-3-one is sourced from PubChem (CID 178008502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).