(5-ethoxy-6-oxohexyl) formate

C9H16O4 — CID 87933096

IUPAC(5-ethoxy-6-oxohexyl) formate
SMILESCCOC(C=O)CCCCOC=O
InChIInChI=1S/C9H16O4/c1-2-13-9(7-10)5-3-4-6-12-8-11/h7-9H,2-6H2,1H3
InChIKeyZZTBVFGQVKDLHF-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds9

About (5-ethoxy-6-oxohexyl) formate

(5-ethoxy-6-oxohexyl) formate (PubChem CID 87933096) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (5-ethoxy-6-oxohexyl) formate.

Molecular Properties

Compound Name(5-ethoxy-6-oxohexyl) formate
PubChem CID87933096
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(5-ethoxy-6-oxohexyl) formate
SMILESCCOC(C=O)CCCCOC=O
InChIInChI=1S/C9H16O4/c1-2-13-9(7-10)5-3-4-6-12-8-11/h7-9H,2-6H2,1H3
InChIKeyZZTBVFGQVKDLHF-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-6-oxohexyl) formate?
The IUPAC name of (5-ethoxy-6-oxohexyl) formate (CID 87933096) is (5-ethoxy-6-oxohexyl) formate.
What is the SMILES notation for (5-ethoxy-6-oxohexyl) formate?
The canonical SMILES for (5-ethoxy-6-oxohexyl) formate is CCOC(C=O)CCCCOC=O.
What is the InChIKey of (5-ethoxy-6-oxohexyl) formate?
The InChIKey is ZZTBVFGQVKDLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-13-9(7-10)5-3-4-6-12-8-11/h7-9H,2-6H2,1H3.
What are the key properties of (5-ethoxy-6-oxohexyl) formate?
(5-ethoxy-6-oxohexyl) formate has a molecular weight of 188.22 g/mol, XLogP of 0.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-6-oxohexyl) formate is sourced from PubChem (CID 87933096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).