4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one

C18H30O3 — CID 71576813

IUPAC4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)CCCCCCc1c(O)cc(CC(C)C)oc1=O
InChIInChI=1S/C18H30O3/c1-13(2)9-7-5-6-8-10-16-17(19)12-15(11-14(3)4)21-18(16)20/h12-14,19H,5-11H2,1-4H3
InChIKeyUKKBPFNFZNYGPP-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.69
Rot. Bonds9

About 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one

4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one (PubChem CID 71576813) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one
PubChem CID71576813
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)CCCCCCc1c(O)cc(CC(C)C)oc1=O
InChIInChI=1S/C18H30O3/c1-13(2)9-7-5-6-8-10-16-17(19)12-15(11-14(3)4)21-18(16)20/h12-14,19H,5-11H2,1-4H3
InChIKeyUKKBPFNFZNYGPP-UHFFFAOYSA-N
XLogP4.69
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.69
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-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one (CID 71576813) is 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one is CC(C)CCCCCCc1c(O)cc(CC(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one?
The InChIKey is UKKBPFNFZNYGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-13(2)9-7-5-6-8-10-16-17(19)12-15(11-14(3)4)21-18(16)20/h12-14,19H,5-11H2,1-4H3.
What are the key properties of 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one?
4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one has a molecular weight of 294.44 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 71576813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).