2,2-dimethyl-6-propanoyl-3H-pyran-4-one

C10H14O3 — CID 91286126

IUPAC2,2-dimethyl-6-propanoyl-3H-pyran-4-one
SMILESCCC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C10H14O3/c1-4-8(12)9-5-7(11)6-10(2,3)13-9/h5H,4,6H2,1-3H3
InChIKeyDOHCHAFGLWCQBC-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds2

About 2,2-dimethyl-6-propanoyl-3H-pyran-4-one

2,2-dimethyl-6-propanoyl-3H-pyran-4-one (PubChem CID 91286126) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,2-dimethyl-6-propanoyl-3H-pyran-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-propanoyl-3H-pyran-4-one
PubChem CID91286126
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,2-dimethyl-6-propanoyl-3H-pyran-4-one
SMILESCCC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C10H14O3/c1-4-8(12)9-5-7(11)6-10(2,3)13-9/h5H,4,6H2,1-3H3
InChIKeyDOHCHAFGLWCQBC-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-propanoyl-3H-pyran-4-one?
The IUPAC name of 2,2-dimethyl-6-propanoyl-3H-pyran-4-one (CID 91286126) is 2,2-dimethyl-6-propanoyl-3H-pyran-4-one.
What is the SMILES notation for 2,2-dimethyl-6-propanoyl-3H-pyran-4-one?
The canonical SMILES for 2,2-dimethyl-6-propanoyl-3H-pyran-4-one is CCC(=O)C1=CC(=O)CC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-propanoyl-3H-pyran-4-one?
The InChIKey is DOHCHAFGLWCQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-8(12)9-5-7(11)6-10(2,3)13-9/h5H,4,6H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-propanoyl-3H-pyran-4-one?
2,2-dimethyl-6-propanoyl-3H-pyran-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-propanoyl-3H-pyran-4-one is sourced from PubChem (CID 91286126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).