(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate

C18H34O3 — CID 20696325

IUPAC(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC1OC(CC)C(C)C(C)C1C
InChIInChI=1S/C18H34O3/c1-6-8-9-10-11-12-17(19)21-18-15(5)13(3)14(4)16(7-2)20-18/h13-16,18H,6-12H2,1-5H3
InChIKeyMIHCCORWEWKGRI-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.93
Rot. Bonds8

About (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate

(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate (PubChem CID 20696325) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate.

Molecular Properties

Compound Name(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate
PubChem CID20696325
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC1OC(CC)C(C)C(C)C1C
InChIInChI=1S/C18H34O3/c1-6-8-9-10-11-12-17(19)21-18-15(5)13(3)14(4)16(7-2)20-18/h13-16,18H,6-12H2,1-5H3
InChIKeyMIHCCORWEWKGRI-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate 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-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
The IUPAC name of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate (CID 20696325) is (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate.
What is the SMILES notation for (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
The canonical SMILES for (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate is CCCCCCCC(=O)OC1OC(CC)C(C)C(C)C1C.
What is the InChIKey of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
The InChIKey is MIHCCORWEWKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-8-9-10-11-12-17(19)21-18-15(5)13(3)14(4)16(7-2)20-18/h13-16,18H,6-12H2,1-5H3.
What are the key properties of (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate?
(6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate has a molecular weight of 298.47 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3,4,5-trimethyloxan-2-yl) octanoate is sourced from PubChem (CID 20696325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).