4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one

C14H22O5 — CID 13157016

IUPAC4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one
SMILESCCOC(C)(OCC)C1(C)CC(C(C)=O)=CC(=O)O1
InChIInChI=1S/C14H22O5/c1-6-17-14(5,18-7-2)13(4)9-11(10(3)15)8-12(16)19-13/h8H,6-7,9H2,1-5H3
InChIKeyCREMKLZCTZTSNQ-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds6

About 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one

4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one (PubChem CID 13157016) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one
PubChem CID13157016
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one
SMILESCCOC(C)(OCC)C1(C)CC(C(C)=O)=CC(=O)O1
InChIInChI=1S/C14H22O5/c1-6-17-14(5,18-7-2)13(4)9-11(10(3)15)8-12(16)19-13/h8H,6-7,9H2,1-5H3
InChIKeyCREMKLZCTZTSNQ-UHFFFAOYSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one?
The IUPAC name of 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one (CID 13157016) is 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one?
The canonical SMILES for 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one is CCOC(C)(OCC)C1(C)CC(C(C)=O)=CC(=O)O1.
What is the InChIKey of 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one?
The InChIKey is CREMKLZCTZTSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-17-14(5,18-7-2)13(4)9-11(10(3)15)8-12(16)19-13/h8H,6-7,9H2,1-5H3.
What are the key properties of 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one?
4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one has a molecular weight of 270.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(1,1-diethoxyethyl)-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 13157016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).