5,5-dimethoxypentane-2,3-dione

C7H12O4 — CID 104539617

IUPAC5,5-dimethoxypentane-2,3-dione
SMILESCOC(CC(=O)C(C)=O)OC
InChIInChI=1S/C7H12O4/c1-5(8)6(9)4-7(10-2)11-3/h7H,4H2,1-3H3
InChIKeyYLGVONFAIGRLPB-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.15
Rot. Bonds5

About 5,5-dimethoxypentane-2,3-dione

5,5-dimethoxypentane-2,3-dione (PubChem CID 104539617) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5,5-dimethoxypentane-2,3-dione.

Molecular Properties

Compound Name5,5-dimethoxypentane-2,3-dione
PubChem CID104539617
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5,5-dimethoxypentane-2,3-dione
SMILESCOC(CC(=O)C(C)=O)OC
InChIInChI=1S/C7H12O4/c1-5(8)6(9)4-7(10-2)11-3/h7H,4H2,1-3H3
InChIKeyYLGVONFAIGRLPB-UHFFFAOYSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1-dimethoxy-3,4-dimethylhex-3-ene
CID 10583333
(E)-1,5,5-trimethoxypent-1-en-3-one
CID 23144803
1,1-dimethoxyheptan-3-one
CID 10397274
(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile
CID 101226032
(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one
CID 15677927
2-(hydroxymethylidene)-4,4-dimethoxybutanamide
CID 142475817
(Z)-2-amino-5,5-dimethoxy-3-methylpent-2-enenitrile
CID 130238969
(4R)-4-methoxypentan-2-one
CID 10749159
1-methoxyethanamine;2-oxopropanoic acid
CID 174574648
methyl 2,4,5-trioxohexanoate
CID 59168434
N-butyl-3,3-dimethoxypropanamide
CID 138705714
(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
CID 135368669

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxypentane-2,3-dione?
The IUPAC name of 5,5-dimethoxypentane-2,3-dione (CID 104539617) is 5,5-dimethoxypentane-2,3-dione.
What is the SMILES notation for 5,5-dimethoxypentane-2,3-dione?
The canonical SMILES for 5,5-dimethoxypentane-2,3-dione is COC(CC(=O)C(C)=O)OC.
What is the InChIKey of 5,5-dimethoxypentane-2,3-dione?
The InChIKey is YLGVONFAIGRLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(8)6(9)4-7(10-2)11-3/h7H,4H2,1-3H3.
What are the key properties of 5,5-dimethoxypentane-2,3-dione?
5,5-dimethoxypentane-2,3-dione has a molecular weight of 160.17 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxypentane-2,3-dione is sourced from PubChem (CID 104539617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).