diethyl 2-(3-methoxyhexyl)propanedioate

C14H26O5 — CID 19880058

IUPACdiethyl 2-(3-methoxyhexyl)propanedioate
SMILESCCCC(CCC(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C14H26O5/c1-5-8-11(17-4)9-10-12(13(15)18-6-2)14(16)19-7-3/h11-12H,5-10H2,1-4H3
InChIKeyYPNNEQQBBIKMFN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.32
Rot. Bonds10

About diethyl 2-(3-methoxyhexyl)propanedioate

diethyl 2-(3-methoxyhexyl)propanedioate (PubChem CID 19880058) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is diethyl 2-(3-methoxyhexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methoxyhexyl)propanedioate
PubChem CID19880058
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namediethyl 2-(3-methoxyhexyl)propanedioate
SMILESCCCC(CCC(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C14H26O5/c1-5-8-11(17-4)9-10-12(13(15)18-6-2)14(16)19-7-3/h11-12H,5-10H2,1-4H3
InChIKeyYPNNEQQBBIKMFN-UHFFFAOYSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methoxyhexyl)propanedioate?
The IUPAC name of diethyl 2-(3-methoxyhexyl)propanedioate (CID 19880058) is diethyl 2-(3-methoxyhexyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methoxyhexyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methoxyhexyl)propanedioate is CCCC(CCC(C(=O)OCC)C(=O)OCC)OC.
What is the InChIKey of diethyl 2-(3-methoxyhexyl)propanedioate?
The InChIKey is YPNNEQQBBIKMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-8-11(17-4)9-10-12(13(15)18-6-2)14(16)19-7-3/h11-12H,5-10H2,1-4H3.
What are the key properties of diethyl 2-(3-methoxyhexyl)propanedioate?
diethyl 2-(3-methoxyhexyl)propanedioate has a molecular weight of 274.36 g/mol, XLogP of 2.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methoxyhexyl)propanedioate is sourced from PubChem (CID 19880058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).