5,5-dimethoxyoctan-4-one

C10H20O3 — CID 15697897

IUPAC5,5-dimethoxyoctan-4-one
SMILESCCCC(=O)C(CCC)(OC)OC
InChIInChI=1S/C10H20O3/c1-5-7-9(11)10(12-3,13-4)8-6-2/h5-8H2,1-4H3
InChIKeyRRDQUQCCZKAPSS-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.14
Rot. Bonds7

About 5,5-dimethoxyoctan-4-one

5,5-dimethoxyoctan-4-one (PubChem CID 15697897) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5,5-dimethoxyoctan-4-one.

Molecular Properties

Compound Name5,5-dimethoxyoctan-4-one
PubChem CID15697897
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name5,5-dimethoxyoctan-4-one
SMILESCCCC(=O)C(CCC)(OC)OC
InChIInChI=1S/C10H20O3/c1-5-7-9(11)10(12-3,13-4)8-6-2/h5-8H2,1-4H3
InChIKeyRRDQUQCCZKAPSS-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.14
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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Related Compounds

5,5-dichlorooctan-4-one
CID 10987199
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
5-hydroxy-5-propan-2-yloctan-4-one
CID 121217425
5-methyl-5-propan-2-yloctan-4-one
CID 123521732
1,1,1-trichloropentan-2-one
CID 87815684
2,2-dibromo-1,1-dimethoxyhexan-3-one
CID 10734293
3-methoxy-3-methylhexan-2-one
CID 83225432
5,5-difluorodecan-4-one
CID 137420614
8,8,8-trifluoro-3-methoxy-3-methyloctan-4-one
CID 116746532
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxyoctan-4-one?
The IUPAC name of 5,5-dimethoxyoctan-4-one (CID 15697897) is 5,5-dimethoxyoctan-4-one.
What is the SMILES notation for 5,5-dimethoxyoctan-4-one?
The canonical SMILES for 5,5-dimethoxyoctan-4-one is CCCC(=O)C(CCC)(OC)OC.
What is the InChIKey of 5,5-dimethoxyoctan-4-one?
The InChIKey is RRDQUQCCZKAPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-7-9(11)10(12-3,13-4)8-6-2/h5-8H2,1-4H3.
What are the key properties of 5,5-dimethoxyoctan-4-one?
5,5-dimethoxyoctan-4-one has a molecular weight of 188.27 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxyoctan-4-one is sourced from PubChem (CID 15697897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).