bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate

C17H28O8 — CID 162038797

IUPACbis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
SMILESCC(C)OC(=O)C(C)OC(=O)CCCC(=O)OC(C)C(=O)OC(C)C
InChIInChI=1S/C17H28O8/c1-10(2)22-16(20)12(5)24-14(18)8-7-9-15(19)25-13(6)17(21)23-11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyYWZMGSXCRURLRK-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.92
Rot. Bonds10

About bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate

bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate (PubChem CID 162038797) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate.

Molecular Properties

Compound Namebis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
PubChem CID162038797
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namebis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
SMILESCC(C)OC(=O)C(C)OC(=O)CCCC(=O)OC(C)C(=O)OC(C)C
InChIInChI=1S/C17H28O8/c1-10(2)22-16(20)12(5)24-14(18)8-7-9-15(19)25-13(6)17(21)23-11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyYWZMGSXCRURLRK-UHFFFAOYSA-N
XLogP1.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-aminoethyl) pentanedioate
CID 155104048
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
5-O-[1-[2-(2-hydroxyethoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 1-O-(2-hydroxyethyl) pentanedioate
CID 58807583
propan-2-yl 4-sulfanylbutanoate
CID 57187047
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
propan-2-yl 4-chlorobutanoate
CID 527700
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777

Frequently Asked Questions

What is the IUPAC name of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate?
The IUPAC name of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate (CID 162038797) is bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate.
What is the SMILES notation for bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate?
The canonical SMILES for bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate is CC(C)OC(=O)C(C)OC(=O)CCCC(=O)OC(C)C(=O)OC(C)C.
What is the InChIKey of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate?
The InChIKey is YWZMGSXCRURLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-10(2)22-16(20)12(5)24-14(18)8-7-9-15(19)25-13(6)17(21)23-11(3)4/h10-13H,7-9H2,1-6H3.
What are the key properties of bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate?
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate has a molecular weight of 360.40 g/mol, XLogP of 1.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate is sourced from PubChem (CID 162038797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).