6-heptyl-3-hexyl-4-hydroxypyran-2-one

C18H30O3 — CID 54710733

IUPAC6-heptyl-3-hexyl-4-hydroxypyran-2-one
SMILESCCCCCCCc1cc(O)c(CCCCCC)c(=O)o1
InChIInChI=1S/C18H30O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3
InChIKeySJGBVXPXTMNDDG-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.98
Rot. Bonds11

About 6-heptyl-3-hexyl-4-hydroxypyran-2-one

6-heptyl-3-hexyl-4-hydroxypyran-2-one (PubChem CID 54710733) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-heptyl-3-hexyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-heptyl-3-hexyl-4-hydroxypyran-2-one
PubChem CID54710733
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name6-heptyl-3-hexyl-4-hydroxypyran-2-one
SMILESCCCCCCCc1cc(O)c(CCCCCC)c(=O)o1
InChIInChI=1S/C18H30O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3
InChIKeySJGBVXPXTMNDDG-UHFFFAOYSA-N
XLogP4.98
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-heptyl-3-hexyl-4-hydroxypyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-3-hexyl-4-hydroxypyran-2-one?
The IUPAC name of 6-heptyl-3-hexyl-4-hydroxypyran-2-one (CID 54710733) is 6-heptyl-3-hexyl-4-hydroxypyran-2-one.
What is the SMILES notation for 6-heptyl-3-hexyl-4-hydroxypyran-2-one?
The canonical SMILES for 6-heptyl-3-hexyl-4-hydroxypyran-2-one is CCCCCCCc1cc(O)c(CCCCCC)c(=O)o1.
What is the InChIKey of 6-heptyl-3-hexyl-4-hydroxypyran-2-one?
The InChIKey is SJGBVXPXTMNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3.
What are the key properties of 6-heptyl-3-hexyl-4-hydroxypyran-2-one?
6-heptyl-3-hexyl-4-hydroxypyran-2-one has a molecular weight of 294.44 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-3-hexyl-4-hydroxypyran-2-one is sourced from PubChem (CID 54710733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).