1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate

C19H32O5 — CID 138979137

IUPAC1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C1=CC(C)(O)OC1=O
InChIInChI=1S/C19H32O5/c1-4-5-6-7-8-9-10-11-12-13-17(23-15(2)20)16-14-19(3,22)24-18(16)21/h14,17,22H,4-13H2,1-3H3
InChIKeyZMRRMRTZUWAORC-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.03
Rot. Bonds12

About 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate

1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate (PubChem CID 138979137) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate.

Molecular Properties

Compound Name1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate
PubChem CID138979137
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C1=CC(C)(O)OC1=O
InChIInChI=1S/C19H32O5/c1-4-5-6-7-8-9-10-11-12-13-17(23-15(2)20)16-14-19(3,22)24-18(16)21/h14,17,22H,4-13H2,1-3H3
InChIKeyZMRRMRTZUWAORC-UHFFFAOYSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate?
The IUPAC name of 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate (CID 138979137) is 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate.
What is the SMILES notation for 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate?
The canonical SMILES for 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate is CCCCCCCCCCCC(OC(C)=O)C1=CC(C)(O)OC1=O.
What is the InChIKey of 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate?
The InChIKey is ZMRRMRTZUWAORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-4-5-6-7-8-9-10-11-12-13-17(23-15(2)20)16-14-19(3,22)24-18(16)21/h14,17,22H,4-13H2,1-3H3.
What are the key properties of 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate?
1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate has a molecular weight of 340.46 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)dodecyl acetate is sourced from PubChem (CID 138979137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).