3-(dimethoxymethyl)pentane-2,4-dione

C8H14O4 — CID 15315122

IUPAC3-(dimethoxymethyl)pentane-2,4-dione
SMILESCOC(OC)C(C(C)=O)C(C)=O
InChIInChI=1S/C8H14O4/c1-5(9)7(6(2)10)8(11-3)12-4/h7-8H,1-4H3
InChIKeyTWMPJDFIYVKDLK-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.40
Rot. Bonds5

About 3-(dimethoxymethyl)pentane-2,4-dione

3-(dimethoxymethyl)pentane-2,4-dione (PubChem CID 15315122) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(dimethoxymethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(dimethoxymethyl)pentane-2,4-dione
PubChem CID15315122
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-(dimethoxymethyl)pentane-2,4-dione
SMILESCOC(OC)C(C(C)=O)C(C)=O
InChIInChI=1S/C8H14O4/c1-5(9)7(6(2)10)8(11-3)12-4/h7-8H,1-4H3
InChIKeyTWMPJDFIYVKDLK-UHFFFAOYSA-N
XLogP0.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxyhexane-2,5-dione;molecular iodine
CID 162151114
1-dimethoxyphosphoryl-1-methoxypropan-2-one
CID 87461484
2,3-diacetylbutanedioic acid;dihydrochloride
CID 88511729
3-hydroxy-4-methoxypentan-2-one
CID 100919894
3-methoxypentan-2-one
CID 58979809
2-amino-3,3-dimethoxypropanamide
CID 143903860
(3R)-3-fluorobutan-2-one
CID 638120
1,1-difluoropropan-2-one;propan-2-one
CID 157104644
2,2-dimethoxyethane-1,1-diol
CID 14146820
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
methane;3-methoxypentan-2-one
CID 158529059
3-amino-4-methoxypentan-2-one
CID 58914399

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxymethyl)pentane-2,4-dione?
The IUPAC name of 3-(dimethoxymethyl)pentane-2,4-dione (CID 15315122) is 3-(dimethoxymethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(dimethoxymethyl)pentane-2,4-dione?
The canonical SMILES for 3-(dimethoxymethyl)pentane-2,4-dione is COC(OC)C(C(C)=O)C(C)=O.
What is the InChIKey of 3-(dimethoxymethyl)pentane-2,4-dione?
The InChIKey is TWMPJDFIYVKDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(9)7(6(2)10)8(11-3)12-4/h7-8H,1-4H3.
What are the key properties of 3-(dimethoxymethyl)pentane-2,4-dione?
3-(dimethoxymethyl)pentane-2,4-dione has a molecular weight of 174.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxymethyl)pentane-2,4-dione is sourced from PubChem (CID 15315122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).