3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

C10H15O3+ — CID 123156695

IUPAC3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
SMILES[CH2+]C1C(=O)OC(=O)C1C(C)(C)CC
InChIInChI=1S/C10H15O3/c1-5-10(3,4)7-6(2)8(11)13-9(7)12/h6-7H,2,5H2,1,3-4H3/q+1
InChIKeyAJPDAJVVRXYYBN-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.57
Rot. Bonds2

About 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (PubChem CID 123156695) has the molecular formula C10H15O3+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
PubChem CID123156695
Molecular FormulaC10H15O3+
Molecular Weight183.23 g/mol
Exact Mass183.10
IUPAC Name3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
SMILES[CH2+]C1C(=O)OC(=O)C1C(C)(C)CC
InChIInChI=1S/C10H15O3/c1-5-10(3,4)7-6(2)8(11)13-9(7)12/h6-7H,2,5H2,1,3-4H3/q+1
InChIKeyAJPDAJVVRXYYBN-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 567164
4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione
CID 163609287
5-(2-methylbutan-2-yl)-1,3-oxazolidin-2-one
CID 130949945
4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one
CID 130249068
3-(2,3-dimethylbutan-2-yl)-4-(2,3,3-trimethylbutan-2-yl)oxolane-2,5-dione
CID 144564553
3-(2,3-dimethylbutan-2-yl)-4-(2,2,3,3-tetramethylbutyl)oxolane-2,5-dione
CID 134387509
3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione
CID 167011648
3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione
CID 144994306
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
3,4-di(butan-2-yl)oxolane-2,5-dione
CID 126576326
3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione
CID 126554855
3-[(Z)-but-1-enyl]oxetane-2,4-dione
CID 156873559

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (CID 123156695) is 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is [CH2+]C1C(=O)OC(=O)C1C(C)(C)CC.
What is the InChIKey of 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
The InChIKey is AJPDAJVVRXYYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O3/c1-5-10(3,4)7-6(2)8(11)13-9(7)12/h6-7H,2,5H2,1,3-4H3/q+1.
What are the key properties of 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione has a molecular weight of 183.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 123156695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).