ethoxycarbonyl hexanoate

C9H16O4 — CID 12550025

IUPACethoxycarbonyl hexanoate
SMILESCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-7-8(10)13-9(11)12-4-2/h3-7H2,1-2H3
InChIKeyDTNUYQHRHUWRSM-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.27
Rot. Bonds5

About ethoxycarbonyl hexanoate

ethoxycarbonyl hexanoate (PubChem CID 12550025) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethoxycarbonyl hexanoate.

Molecular Properties

Compound Nameethoxycarbonyl hexanoate
PubChem CID12550025
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethoxycarbonyl hexanoate
SMILESCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-7-8(10)13-9(11)12-4-2/h3-7H2,1-2H3
InChIKeyDTNUYQHRHUWRSM-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl hexanoate?
The IUPAC name of ethoxycarbonyl hexanoate (CID 12550025) is ethoxycarbonyl hexanoate.
What is the SMILES notation for ethoxycarbonyl hexanoate?
The canonical SMILES for ethoxycarbonyl hexanoate is CCCCCC(=O)OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl hexanoate?
The InChIKey is DTNUYQHRHUWRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-5-6-7-8(10)13-9(11)12-4-2/h3-7H2,1-2H3.
What are the key properties of ethoxycarbonyl hexanoate?
ethoxycarbonyl hexanoate has a molecular weight of 188.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl hexanoate is sourced from PubChem (CID 12550025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).