diethyl 2,4-dimethyl-2-pentylpentanedioate

C16H30O4 — CID 59087339

IUPACdiethyl 2,4-dimethyl-2-pentylpentanedioate
SMILESCCCCCC(C)(CC(C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-6-9-10-11-16(5,15(18)20-8-3)12-13(4)14(17)19-7-2/h13H,6-12H2,1-5H3
InChIKeySQIDJYPLILZNCN-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds10

About diethyl 2,4-dimethyl-2-pentylpentanedioate

diethyl 2,4-dimethyl-2-pentylpentanedioate (PubChem CID 59087339) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl 2,4-dimethyl-2-pentylpentanedioate.

Molecular Properties

Compound Namediethyl 2,4-dimethyl-2-pentylpentanedioate
PubChem CID59087339
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl 2,4-dimethyl-2-pentylpentanedioate
SMILESCCCCCC(C)(CC(C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-6-9-10-11-16(5,15(18)20-8-3)12-13(4)14(17)19-7-2/h13H,6-12H2,1-5H3
InChIKeySQIDJYPLILZNCN-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
CID 24749868
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
CID 138505726
ethyl 2-(2-ethoxycarbonyloxyethyl)-2,4-dimethylpentanoate
CID 122517263
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
CID 175151526
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dimethyl-2-pentylpentanedioate?
The IUPAC name of diethyl 2,4-dimethyl-2-pentylpentanedioate (CID 59087339) is diethyl 2,4-dimethyl-2-pentylpentanedioate.
What is the SMILES notation for diethyl 2,4-dimethyl-2-pentylpentanedioate?
The canonical SMILES for diethyl 2,4-dimethyl-2-pentylpentanedioate is CCCCCC(C)(CC(C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,4-dimethyl-2-pentylpentanedioate?
The InChIKey is SQIDJYPLILZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-9-10-11-16(5,15(18)20-8-3)12-13(4)14(17)19-7-2/h13H,6-12H2,1-5H3.
What are the key properties of diethyl 2,4-dimethyl-2-pentylpentanedioate?
diethyl 2,4-dimethyl-2-pentylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dimethyl-2-pentylpentanedioate is sourced from PubChem (CID 59087339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).