4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one

C18H28O4 — CID 91825628

IUPAC4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
SMILESCCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3
InChIKeyAGPYWZSEQMBMKM-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.23
Rot. Bonds11

About 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one

4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one (PubChem CID 91825628) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
PubChem CID91825628
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
SMILESCCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3
InChIKeyAGPYWZSEQMBMKM-UHFFFAOYSA-N
XLogP4.23
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one (CID 91825628) is 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one is CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one?
The InChIKey is AGPYWZSEQMBMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3.
What are the key properties of 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one?
4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one has a molecular weight of 308.42 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one is sourced from PubChem (CID 91825628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).