3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione

C13H20O5 — CID 22898123

IUPAC3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione
SMILESCCC(CC1C(=O)OC(=O)C1CC)C1OCCO1
InChIInChI=1S/C13H20O5/c1-3-8(13-16-5-6-17-13)7-10-9(4-2)11(14)18-12(10)15/h8-10,13H,3-7H2,1-2H3
InChIKeyJEKDDTAAISMDLS-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.50
Rot. Bonds5

About 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione

3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione (PubChem CID 22898123) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione
PubChem CID22898123
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione
SMILESCCC(CC1C(=O)OC(=O)C1CC)C1OCCO1
InChIInChI=1S/C13H20O5/c1-3-8(13-16-5-6-17-13)7-10-9(4-2)11(14)18-12(10)15/h8-10,13H,3-7H2,1-2H3
InChIKeyJEKDDTAAISMDLS-UHFFFAOYSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-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

ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetate
CID 102296573
ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
CID 134963780
methyl 2-[(3aR,5R,6R,6aR)-5-hexyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664648
methyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664772
methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664773
3-[1-(1,3-Dioxolan-2-yl)propyl]-4-methyloxolane-2,5-dione
CID 22898121
3-[2-(1,3-Dioxan-2-yl)butyl]-4-ethyloxolane-2,5-dione
CID 22898122
3-Ethyl-4-[3-(2-methoxyethoxy)-2-methylpropyl]oxolane-2,5-dione
CID 54312642
4-(1,3-Dioxolan-2-yl)-2-ethylcyclopentane-1-carboxylic acid
CID 58557815
Ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione
CID 91164810
[(3R,5S)-2-acetoxy-5-(1-acetoxypropyl)tetrahydrofuran-3-yl]acetate
CID 131748585
(3R)-3-[(R)-cyclohexyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 10265804

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione (CID 22898123) is 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione is CCC(CC1C(=O)OC(=O)C1CC)C1OCCO1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione?
The InChIKey is JEKDDTAAISMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-8(13-16-5-6-17-13)7-10-9(4-2)11(14)18-12(10)15/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione?
3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione is sourced from PubChem (CID 22898123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).