diethyl 2-octyl-3-oxobutanedioate

C16H28O5 — CID 13142865

IUPACdiethyl 2-octyl-3-oxobutanedioate
SMILESCCCCCCCCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C16H28O5/c1-4-7-8-9-10-11-12-13(15(18)20-5-2)14(17)16(19)21-6-3/h13H,4-12H2,1-3H3
InChIKeyKHSIKUNAMUQQSL-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.05
Rot. Bonds12

About diethyl 2-octyl-3-oxobutanedioate

diethyl 2-octyl-3-oxobutanedioate (PubChem CID 13142865) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is diethyl 2-octyl-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl 2-octyl-3-oxobutanedioate
PubChem CID13142865
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Namediethyl 2-octyl-3-oxobutanedioate
SMILESCCCCCCCCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C16H28O5/c1-4-7-8-9-10-11-12-13(15(18)20-5-2)14(17)16(19)21-6-3/h13H,4-12H2,1-3H3
InChIKeyKHSIKUNAMUQQSL-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.05
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
CID 10872349
ethyl 2-acetyltridecanoate
CID 539486
diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate
CID 13142863
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
2-aminooxycarbonyltridecanoic acid
CID 118615071
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136

Frequently Asked Questions

What is the IUPAC name of diethyl 2-octyl-3-oxobutanedioate?
The IUPAC name of diethyl 2-octyl-3-oxobutanedioate (CID 13142865) is diethyl 2-octyl-3-oxobutanedioate.
What is the SMILES notation for diethyl 2-octyl-3-oxobutanedioate?
The canonical SMILES for diethyl 2-octyl-3-oxobutanedioate is CCCCCCCCC(C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 2-octyl-3-oxobutanedioate?
The InChIKey is KHSIKUNAMUQQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-7-8-9-10-11-12-13(15(18)20-5-2)14(17)16(19)21-6-3/h13H,4-12H2,1-3H3.
What are the key properties of diethyl 2-octyl-3-oxobutanedioate?
diethyl 2-octyl-3-oxobutanedioate has a molecular weight of 300.40 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-octyl-3-oxobutanedioate is sourced from PubChem (CID 13142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).