4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione

C13H20O6 — CID 90926147

IUPAC4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione
SMILESCCCCOC1C(=O)C(=O)OC1C1COC(C)(C)O1
InChIInChI=1S/C13H20O6/c1-4-5-6-16-11-9(14)12(15)18-10(11)8-7-17-13(2,3)19-8/h8,10-11H,4-7H2,1-3H3
InChIKeyOGJLBBPQWCSZOL-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.82
Rot. Bonds5

About 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione

4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione (PubChem CID 90926147) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione.

Molecular Properties

Compound Name4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione
PubChem CID90926147
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione
SMILESCCCCOC1C(=O)C(=O)OC1C1COC(C)(C)O1
InChIInChI=1S/C13H20O6/c1-4-5-6-16-11-9(14)12(15)18-10(11)8-7-17-13(2,3)19-8/h8,10-11H,4-7H2,1-3H3
InChIKeyOGJLBBPQWCSZOL-UHFFFAOYSA-N
XLogP0.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Dikegulac-sodium
CID 23667639
Aceglatone
CID 636372
(3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate
CID 688576
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
CID 44573141
2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
(6-Acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) acetate
CID 1980
Zegnzpmitnpdhg-qridjokksa-
CID 11087450
(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11311453
Galactopyranuronic acid, 1,2:3,4-di-O-isopropylidene-, methyl ester, alpha-D-
CID 540895
(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione?
The IUPAC name of 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione (CID 90926147) is 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione.
What is the SMILES notation for 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione?
The canonical SMILES for 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione is CCCCOC1C(=O)C(=O)OC1C1COC(C)(C)O1.
What is the InChIKey of 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione?
The InChIKey is OGJLBBPQWCSZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-5-6-16-11-9(14)12(15)18-10(11)8-7-17-13(2,3)19-8/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione?
4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione has a molecular weight of 272.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)oxolane-2,3-dione is sourced from PubChem (CID 90926147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).