1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one

C13H26O3 — CID 71383109

IUPAC1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one
SMILESCOC(OC)C(=O)C(CC(C)C)CC(C)C
InChIInChI=1S/C13H26O3/c1-9(2)7-11(8-10(3)4)12(14)13(15-5)16-6/h9-11,13H,7-8H2,1-6H3
InChIKeyBZLYHACLBSOFSY-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.88
Rot. Bonds8

About 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one

1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one (PubChem CID 71383109) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one
PubChem CID71383109
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one
SMILESCOC(OC)C(=O)C(CC(C)C)CC(C)C
InChIInChI=1S/C13H26O3/c1-9(2)7-11(8-10(3)4)12(14)13(15-5)16-6/h9-11,13H,7-8H2,1-6H3
InChIKeyBZLYHACLBSOFSY-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one?
The IUPAC name of 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one (CID 71383109) is 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one.
What is the SMILES notation for 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one?
The canonical SMILES for 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one is COC(OC)C(=O)C(CC(C)C)CC(C)C.
What is the InChIKey of 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one?
The InChIKey is BZLYHACLBSOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-9(2)7-11(8-10(3)4)12(14)13(15-5)16-6/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one?
1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one has a molecular weight of 230.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-5-methyl-3-(2-methylpropyl)hexan-2-one is sourced from PubChem (CID 71383109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).