diethyl 3,3-bis(2-methylpropyl)pentanedioate

C17H32O4 — CID 18618080

IUPACdiethyl 3,3-bis(2-methylpropyl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)(CC(C)C)CC(C)C
InChIInChI=1S/C17H32O4/c1-7-20-15(18)11-17(9-13(3)4,10-14(5)6)12-16(19)21-8-2/h13-14H,7-12H2,1-6H3
InChIKeyWLPDFMHODWPRDJ-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.97
Rot. Bonds10

About diethyl 3,3-bis(2-methylpropyl)pentanedioate

diethyl 3,3-bis(2-methylpropyl)pentanedioate (PubChem CID 18618080) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is diethyl 3,3-bis(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Namediethyl 3,3-bis(2-methylpropyl)pentanedioate
PubChem CID18618080
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namediethyl 3,3-bis(2-methylpropyl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)(CC(C)C)CC(C)C
InChIInChI=1S/C17H32O4/c1-7-20-15(18)11-17(9-13(3)4,10-14(5)6)12-16(19)21-8-2/h13-14H,7-12H2,1-6H3
InChIKeyWLPDFMHODWPRDJ-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 135062572
diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate
CID 174611623
ethyl 5-methyl-3-(2-methylpropyl)-3-piperidin-1-ylhexanoate
CID 114866823
ethyl 3,3-bis(2-methylpropylperoxy)butanoate
CID 87429052
ethyl 3,3,6-trimethyl-4-oxoheptanoate
CID 58823823
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-bis(2-methylpropyl)pentanedioate?
The IUPAC name of diethyl 3,3-bis(2-methylpropyl)pentanedioate (CID 18618080) is diethyl 3,3-bis(2-methylpropyl)pentanedioate.
What is the SMILES notation for diethyl 3,3-bis(2-methylpropyl)pentanedioate?
The canonical SMILES for diethyl 3,3-bis(2-methylpropyl)pentanedioate is CCOC(=O)CC(CC(=O)OCC)(CC(C)C)CC(C)C.
What is the InChIKey of diethyl 3,3-bis(2-methylpropyl)pentanedioate?
The InChIKey is WLPDFMHODWPRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-20-15(18)11-17(9-13(3)4,10-14(5)6)12-16(19)21-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of diethyl 3,3-bis(2-methylpropyl)pentanedioate?
diethyl 3,3-bis(2-methylpropyl)pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-bis(2-methylpropyl)pentanedioate is sourced from PubChem (CID 18618080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).