(6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate

C20H32O4 — CID 11045978

IUPAC(6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate
SMILESCCCCCCCc1cc(OC(C)=O)c(CCCCCC)c(=O)o1
InChIInChI=1S/C20H32O4/c1-4-6-8-10-11-13-17-15-19(23-16(3)21)18(20(22)24-17)14-12-9-7-5-2/h15H,4-14H2,1-3H3
InChIKeyWLNQKXDJNXBANU-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.20
Rot. Bonds12

About (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate

(6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate (PubChem CID 11045978) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate.

Molecular Properties

Compound Name(6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate
PubChem CID11045978
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate
SMILESCCCCCCCc1cc(OC(C)=O)c(CCCCCC)c(=O)o1
InChIInChI=1S/C20H32O4/c1-4-6-8-10-11-13-17-15-19(23-16(3)21)18(20(22)24-17)14-12-9-7-5-2/h15H,4-14H2,1-3H3
InChIKeyWLNQKXDJNXBANU-UHFFFAOYSA-N
XLogP5.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate 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-2-oxopyran-4-yl) acetate?
The IUPAC name of (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate (CID 11045978) is (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate.
What is the SMILES notation for (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate?
The canonical SMILES for (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate is CCCCCCCc1cc(OC(C)=O)c(CCCCCC)c(=O)o1.
What is the InChIKey of (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate?
The InChIKey is WLNQKXDJNXBANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-6-8-10-11-13-17-15-19(23-16(3)21)18(20(22)24-17)14-12-9-7-5-2/h15H,4-14H2,1-3H3.
What are the key properties of (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate?
(6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate has a molecular weight of 336.47 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-heptyl-3-hexyl-2-oxopyran-4-yl) acetate is sourced from PubChem (CID 11045978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).