1,1-diethoxy-5-methylhexan-3-one

C11H22O3 — CID 12721740

IUPAC1,1-diethoxy-5-methylhexan-3-one
SMILESCCOC(CC(=O)CC(C)C)OCC
InChIInChI=1S/C11H22O3/c1-5-13-11(14-6-2)8-10(12)7-9(3)4/h9,11H,5-8H2,1-4H3
InChIKeyILMJTEAVQOOVKF-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.39
Rot. Bonds8

About 1,1-diethoxy-5-methylhexan-3-one

1,1-diethoxy-5-methylhexan-3-one (PubChem CID 12721740) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1,1-diethoxy-5-methylhexan-3-one.

Molecular Properties

Compound Name1,1-diethoxy-5-methylhexan-3-one
PubChem CID12721740
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1,1-diethoxy-5-methylhexan-3-one
SMILESCCOC(CC(=O)CC(C)C)OCC
InChIInChI=1S/C11H22O3/c1-5-13-11(14-6-2)8-10(12)7-9(3)4/h9,11H,5-8H2,1-4H3
InChIKeyILMJTEAVQOOVKF-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.39
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-diethoxy-5-methylhexan-3-one?
The IUPAC name of 1,1-diethoxy-5-methylhexan-3-one (CID 12721740) is 1,1-diethoxy-5-methylhexan-3-one.
What is the SMILES notation for 1,1-diethoxy-5-methylhexan-3-one?
The canonical SMILES for 1,1-diethoxy-5-methylhexan-3-one is CCOC(CC(=O)CC(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-5-methylhexan-3-one?
The InChIKey is ILMJTEAVQOOVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-13-11(14-6-2)8-10(12)7-9(3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of 1,1-diethoxy-5-methylhexan-3-one?
1,1-diethoxy-5-methylhexan-3-one has a molecular weight of 202.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-5-methylhexan-3-one is sourced from PubChem (CID 12721740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).