3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione

C11H18O5 — CID 18716738

IUPAC3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCC(C(OC)OC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C11H18O5/c1-5-7(11(14-3)15-4)8-6(2)9(12)16-10(8)13/h6-8,11H,5H2,1-4H3
InChIKeyALOGOJWCRQBBQK-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.97
Rot. Bonds5

About 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione

3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione (PubChem CID 18716738) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione
PubChem CID18716738
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCC(C(OC)OC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C11H18O5/c1-5-7(11(14-3)15-4)8-6(2)9(12)16-10(8)13/h6-8,11H,5H2,1-4H3
InChIKeyALOGOJWCRQBBQK-UHFFFAOYSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,5-Dioxooxolan-3-yl)propyl butanoate
CID 14871738
Triethoxypropylsuccinic anhydride
CID 87178326
Triethyl pentane-1,3,4-tricarboxylate
CID 252153
4-Oxadecylsuccinic anhydride
CID 23268468
methyl 2-[(3aR,4R,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl]acetate
CID 24814758
[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 101536634
Ethyl 2-(oxolan-3-yl)butanoate
CID 135038754
Dimethyl 2,4-dimethoxy-3-oxabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 91738051
Ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate
CID 121221361
Methyl 4-dimethoxymethyl-hexanoate
CID 12952916
Ethyl 4-(diethoxymethyl)hexanoate
CID 12952917
Methyl 4-(1,3-dioxolan-2-yl)hexanoate
CID 15014807

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione (CID 18716738) is 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione is CCC(C(OC)OC)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
The InChIKey is ALOGOJWCRQBBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-7(11(14-3)15-4)8-6(2)9(12)16-10(8)13/h6-8,11H,5H2,1-4H3.
What are the key properties of 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione has a molecular weight of 230.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethoxybutan-2-yl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 18716738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).