ethyl 2-(diethoxymethyl)pentanoate

C12H24O4 — CID 24973425

IUPACethyl 2-(diethoxymethyl)pentanoate
SMILESCCCC(C(=O)OCC)C(OCC)OCC
InChIInChI=1S/C12H24O4/c1-5-9-10(11(13)14-6-2)12(15-7-3)16-8-4/h10,12H,5-9H2,1-4H3
InChIKeyPIECVMPHUNKOMR-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.36
Rot. Bonds9

About ethyl 2-(diethoxymethyl)pentanoate

ethyl 2-(diethoxymethyl)pentanoate (PubChem CID 24973425) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl 2-(diethoxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(diethoxymethyl)pentanoate
PubChem CID24973425
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameethyl 2-(diethoxymethyl)pentanoate
SMILESCCCC(C(=O)OCC)C(OCC)OCC
InChIInChI=1S/C12H24O4/c1-5-9-10(11(13)14-6-2)12(15-7-3)16-8-4/h10,12H,5-9H2,1-4H3
InChIKeyPIECVMPHUNKOMR-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.36
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 2-(diethoxymethyl)pentanoate?
The IUPAC name of ethyl 2-(diethoxymethyl)pentanoate (CID 24973425) is ethyl 2-(diethoxymethyl)pentanoate.
What is the SMILES notation for ethyl 2-(diethoxymethyl)pentanoate?
The canonical SMILES for ethyl 2-(diethoxymethyl)pentanoate is CCCC(C(=O)OCC)C(OCC)OCC.
What is the InChIKey of ethyl 2-(diethoxymethyl)pentanoate?
The InChIKey is PIECVMPHUNKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-9-10(11(13)14-6-2)12(15-7-3)16-8-4/h10,12H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(diethoxymethyl)pentanoate?
ethyl 2-(diethoxymethyl)pentanoate has a molecular weight of 232.32 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxymethyl)pentanoate is sourced from PubChem (CID 24973425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).