ethyl 4-(diethoxymethyl)hexanoate

C13H26O4 — CID 12952917

IUPACethyl 4-(diethoxymethyl)hexanoate
SMILESCCOC(=O)CCC(CC)C(OCC)OCC
InChIInChI=1S/C13H26O4/c1-5-11(9-10-12(14)15-6-2)13(16-7-3)17-8-4/h11,13H,5-10H2,1-4H3
InChIKeyNOVFGUSUPYZDQB-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.76
Rot. Bonds10

About ethyl 4-(diethoxymethyl)hexanoate

ethyl 4-(diethoxymethyl)hexanoate (PubChem CID 12952917) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 4-(diethoxymethyl)hexanoate.

Molecular Properties

Compound Nameethyl 4-(diethoxymethyl)hexanoate
PubChem CID12952917
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameethyl 4-(diethoxymethyl)hexanoate
SMILESCCOC(=O)CCC(CC)C(OCC)OCC
InChIInChI=1S/C13H26O4/c1-5-11(9-10-12(14)15-6-2)13(16-7-3)17-8-4/h11,13H,5-10H2,1-4H3
InChIKeyNOVFGUSUPYZDQB-UHFFFAOYSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethoxymethyl)hexanoate?
The IUPAC name of ethyl 4-(diethoxymethyl)hexanoate (CID 12952917) is ethyl 4-(diethoxymethyl)hexanoate.
What is the SMILES notation for ethyl 4-(diethoxymethyl)hexanoate?
The canonical SMILES for ethyl 4-(diethoxymethyl)hexanoate is CCOC(=O)CCC(CC)C(OCC)OCC.
What is the InChIKey of ethyl 4-(diethoxymethyl)hexanoate?
The InChIKey is NOVFGUSUPYZDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-11(9-10-12(14)15-6-2)13(16-7-3)17-8-4/h11,13H,5-10H2,1-4H3.
What are the key properties of ethyl 4-(diethoxymethyl)hexanoate?
ethyl 4-(diethoxymethyl)hexanoate has a molecular weight of 246.35 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethoxymethyl)hexanoate is sourced from PubChem (CID 12952917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).