diethyl 2-hexanoylpropanedioate

C13H22O5 — CID 11065103

IUPACdiethyl 2-hexanoylpropanedioate
SMILESCCCCCC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-7-8-9-10(14)11(12(15)17-5-2)13(16)18-6-3/h11H,4-9H2,1-3H3
InChIKeyPVIDQNKZSHDOQA-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds9

About diethyl 2-hexanoylpropanedioate

diethyl 2-hexanoylpropanedioate (PubChem CID 11065103) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 2-hexanoylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hexanoylpropanedioate
PubChem CID11065103
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 2-hexanoylpropanedioate
SMILESCCCCCC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-7-8-9-10(14)11(12(15)17-5-2)13(16)18-6-3/h11H,4-9H2,1-3H3
InChIKeyPVIDQNKZSHDOQA-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

diethyl 2-butanoylpropanedioate
CID 13467795
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
1,1-diethoxydodecan-2-one
CID 79494973
2-hydroxyicosan-3-one
CID 57023276
methyl 2-acetyl-3-oxooctanoate
CID 10976817
3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;(hexane)
CID 173056685
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hexanoylpropanedioate?
The IUPAC name of diethyl 2-hexanoylpropanedioate (CID 11065103) is diethyl 2-hexanoylpropanedioate.
What is the SMILES notation for diethyl 2-hexanoylpropanedioate?
The canonical SMILES for diethyl 2-hexanoylpropanedioate is CCCCCC(=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hexanoylpropanedioate?
The InChIKey is PVIDQNKZSHDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-7-8-9-10(14)11(12(15)17-5-2)13(16)18-6-3/h11H,4-9H2,1-3H3.
What are the key properties of diethyl 2-hexanoylpropanedioate?
diethyl 2-hexanoylpropanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hexanoylpropanedioate is sourced from PubChem (CID 11065103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).