diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate

C16H30O4 — CID 156716177

IUPACdiethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
SMILESCCOC(=O)C(CC(C(C)C)C(C)CC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-7-12(6)13(11(4)5)10-14(15(17)19-8-2)16(18)20-9-3/h11-14H,7-10H2,1-6H3
InChIKeyPAWFJTFVMBBHBF-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.44
Rot. Bonds9

About diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate

diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate (PubChem CID 156716177) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
PubChem CID156716177
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
SMILESCCOC(=O)C(CC(C(C)C)C(C)CC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-7-12(6)13(11(4)5)10-14(15(17)19-8-2)16(18)20-9-3/h11-14H,7-10H2,1-6H3
InChIKeyPAWFJTFVMBBHBF-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(2-ethyl-3-methylbutyl)propanedioate
CID 174913779
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl 2-(iodomethyl)propanedioate
CID 71339629
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139
diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate
CID 112696152
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
CID 102905223
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate?
The IUPAC name of diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate (CID 156716177) is diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate is CCOC(=O)C(CC(C(C)C)C(C)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate?
The InChIKey is PAWFJTFVMBBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-12(6)13(11(4)5)10-14(15(17)19-8-2)16(18)20-9-3/h11-14H,7-10H2,1-6H3.
What are the key properties of diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate?
diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate is sourced from PubChem (CID 156716177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).