2-(3-methylbutyl)pyran-3,4-dione

C10H14O3 — CID 21397314

IUPAC2-(3-methylbutyl)pyran-3,4-dione
SMILESCC(C)CCC1OC=CC(=O)C1=O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9/h5-7,9H,3-4H2,1-2H3
InChIKeyUYCRTWMMRDTMRL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds3

About 2-(3-methylbutyl)pyran-3,4-dione

2-(3-methylbutyl)pyran-3,4-dione (PubChem CID 21397314) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(3-methylbutyl)pyran-3,4-dione.

Molecular Properties

Compound Name2-(3-methylbutyl)pyran-3,4-dione
PubChem CID21397314
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(3-methylbutyl)pyran-3,4-dione
SMILESCC(C)CCC1OC=CC(=O)C1=O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9/h5-7,9H,3-4H2,1-2H3
InChIKeyUYCRTWMMRDTMRL-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)pyran-3,4-dione?
The IUPAC name of 2-(3-methylbutyl)pyran-3,4-dione (CID 21397314) is 2-(3-methylbutyl)pyran-3,4-dione.
What is the SMILES notation for 2-(3-methylbutyl)pyran-3,4-dione?
The canonical SMILES for 2-(3-methylbutyl)pyran-3,4-dione is CC(C)CCC1OC=CC(=O)C1=O.
What is the InChIKey of 2-(3-methylbutyl)pyran-3,4-dione?
The InChIKey is UYCRTWMMRDTMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)pyran-3,4-dione?
2-(3-methylbutyl)pyran-3,4-dione has a molecular weight of 182.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)pyran-3,4-dione is sourced from PubChem (CID 21397314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).