1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione

C17H28O8 — CID 20715511

IUPAC1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione
SMILESCCOCC(=O)C(C(=O)COCC)(C(=O)COCC)C(=O)COCC
InChIInChI=1S/C17H28O8/c1-5-22-9-13(18)17(14(19)10-23-6-2,15(20)11-24-7-3)16(21)12-25-8-4/h5-12H2,1-4H3
InChIKeyOMSKXUKOEXAGTA-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.40
Rot. Bonds16

About 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione

1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione (PubChem CID 20715511) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione
PubChem CID20715511
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione
SMILESCCOCC(=O)C(C(=O)COCC)(C(=O)COCC)C(=O)COCC
InChIInChI=1S/C17H28O8/c1-5-22-9-13(18)17(14(19)10-23-6-2,15(20)11-24-7-3)16(21)12-25-8-4/h5-12H2,1-4H3
InChIKeyOMSKXUKOEXAGTA-UHFFFAOYSA-N
XLogP0.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-ethoxy-3,3-dimethylbutan-2-one
CID 116599948
1,3-diethoxy-3-methylbutan-2-one
CID 116710340
2-ethoxyacetic acid
CID 159744705
1-(2-ethoxyethoxy)-3,3-dimethylbutan-2-one;methane
CID 158371084
carbonic acid;2-ethoxyacetic acid
CID 174869478
cadmium(2+);bis(2-ethoxyacetate)
CID 87930337
magnesium;1-ethoxypropan-2-one;hydride
CID 173062640
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
dichloromethane;2-ethoxyacetic acid
CID 87359195
2-aminooxyacetic acid;chloromethane;2-ethoxyacetic acid
CID 158293749
acetyl 2-ethoxyacetate
CID 57009984
dioxouranium(2+);bis(2-ethoxyacetate)
CID 19374008

Frequently Asked Questions

What is the IUPAC name of 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione?
The IUPAC name of 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione (CID 20715511) is 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione.
What is the SMILES notation for 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione?
The canonical SMILES for 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione is CCOCC(=O)C(C(=O)COCC)(C(=O)COCC)C(=O)COCC.
What is the InChIKey of 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione?
The InChIKey is OMSKXUKOEXAGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-5-22-9-13(18)17(14(19)10-23-6-2,15(20)11-24-7-3)16(21)12-25-8-4/h5-12H2,1-4H3.
What are the key properties of 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione?
1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione has a molecular weight of 360.40 g/mol, XLogP of 0.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione is sourced from PubChem (CID 20715511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).