3-butan-2-yl-2,3-dihydropyran-6-one

C9H14O2 — CID 123659399

IUPAC3-butan-2-yl-2,3-dihydropyran-6-one
SMILESCCC(C)C1C=CC(=O)OC1
InChIInChI=1S/C9H14O2/c1-3-7(2)8-4-5-9(10)11-6-8/h4-5,7-8H,3,6H2,1-2H3
InChIKeySMANQCBXGBENCF-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds2

About 3-butan-2-yl-2,3-dihydropyran-6-one

3-butan-2-yl-2,3-dihydropyran-6-one (PubChem CID 123659399) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-butan-2-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-butan-2-yl-2,3-dihydropyran-6-one
PubChem CID123659399
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-butan-2-yl-2,3-dihydropyran-6-one
SMILESCCC(C)C1C=CC(=O)OC1
InChIInChI=1S/C9H14O2/c1-3-7(2)8-4-5-9(10)11-6-8/h4-5,7-8H,3,6H2,1-2H3
InChIKeySMANQCBXGBENCF-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-yl-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,3-dihydropyran-6-one?
The IUPAC name of 3-butan-2-yl-2,3-dihydropyran-6-one (CID 123659399) is 3-butan-2-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-butan-2-yl-2,3-dihydropyran-6-one?
The canonical SMILES for 3-butan-2-yl-2,3-dihydropyran-6-one is CCC(C)C1C=CC(=O)OC1.
What is the InChIKey of 3-butan-2-yl-2,3-dihydropyran-6-one?
The InChIKey is SMANQCBXGBENCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7(2)8-4-5-9(10)11-6-8/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 3-butan-2-yl-2,3-dihydropyran-6-one?
3-butan-2-yl-2,3-dihydropyran-6-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 123659399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).