4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one

C14H22O3 — CID 139590518

IUPAC4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one
SMILESCc1c(CCCCC(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C14H22O3/c1-9(2)7-5-6-8-12-10(3)13(15)11(4)14(16)17-12/h9,15H,5-8H2,1-4H3
InChIKeyNMVMDDZSBVHKAO-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.33
Rot. Bonds5

About 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one

4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one (PubChem CID 139590518) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one
PubChem CID139590518
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one
SMILESCc1c(CCCCC(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C14H22O3/c1-9(2)7-5-6-8-12-10(3)13(15)11(4)14(16)17-12/h9,15H,5-8H2,1-4H3
InChIKeyNMVMDDZSBVHKAO-UHFFFAOYSA-N
XLogP3.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one (CID 139590518) is 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one is Cc1c(CCCCC(C)C)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one?
The InChIKey is NMVMDDZSBVHKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)7-5-6-8-12-10(3)13(15)11(4)14(16)17-12/h9,15H,5-8H2,1-4H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one?
4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one is sourced from PubChem (CID 139590518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).