4-(2-methylbutyl)oxane-2,6-dione

C10H16O3 — CID 90389665

IUPAC4-(2-methylbutyl)oxane-2,6-dione
SMILESCCC(C)CC1CC(=O)OC(=O)C1
InChIInChI=1S/C10H16O3/c1-3-7(2)4-8-5-9(11)13-10(12)6-8/h7-8H,3-6H2,1-2H3
InChIKeyZCBNHNYZKYTWBA-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.90
Rot. Bonds3

About 4-(2-methylbutyl)oxane-2,6-dione

4-(2-methylbutyl)oxane-2,6-dione (PubChem CID 90389665) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-(2-methylbutyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(2-methylbutyl)oxane-2,6-dione
PubChem CID90389665
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-(2-methylbutyl)oxane-2,6-dione
SMILESCCC(C)CC1CC(=O)OC(=O)C1
InChIInChI=1S/C10H16O3/c1-3-7(2)4-8-5-9(11)13-10(12)6-8/h7-8H,3-6H2,1-2H3
InChIKeyZCBNHNYZKYTWBA-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutyl)oxane-2,6-dione?
The IUPAC name of 4-(2-methylbutyl)oxane-2,6-dione (CID 90389665) is 4-(2-methylbutyl)oxane-2,6-dione.
What is the SMILES notation for 4-(2-methylbutyl)oxane-2,6-dione?
The canonical SMILES for 4-(2-methylbutyl)oxane-2,6-dione is CCC(C)CC1CC(=O)OC(=O)C1.
What is the InChIKey of 4-(2-methylbutyl)oxane-2,6-dione?
The InChIKey is ZCBNHNYZKYTWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-7(2)4-8-5-9(11)13-10(12)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(2-methylbutyl)oxane-2,6-dione?
4-(2-methylbutyl)oxane-2,6-dione has a molecular weight of 184.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutyl)oxane-2,6-dione is sourced from PubChem (CID 90389665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).