bis(2-methylbutyl) 3,3-dimethylpentanedioate

C17H32O4 — CID 90282141

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

About bis(2-methylbutyl) 3,3-dimethylpentanedioate

bis(2-methylbutyl) 3,3-dimethylpentanedioate (PubChem CID 90282141) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is bis(2-methylbutyl) 3,3-dimethylpentanedioate.

Molecular Properties

Compound Namebis(2-methylbutyl) 3,3-dimethylpentanedioate
PubChem CID90282141
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namebis(2-methylbutyl) 3,3-dimethylpentanedioate
SMILESCCC(C)COC(=O)CC(C)(C)CC(=O)OCC(C)CC
InChIInChI=1S/C17H32O4/c1-7-13(3)11-20-15(18)9-17(5,6)10-16(19)21-12-14(4)8-2/h13-14H,7-12H2,1-6H3
InChIKeySNPJTHKGVLMPBM-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

Analyze bis(2-methylbutyl) 3,3-dimethylpentanedioate 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

2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-methylbutyl acetate
CID 90958828
2,2-dimethylpropyl 2-methylbutyl carbonate
CID 91695775
methane;2-methylbutyl acetate
CID 160631044
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
2-methylbutyl 5-chloro-5-oxopentanoate
CID 91714537
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
CID 91307633
1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
CID 20625946
2-methylbutyl 2-aminooxypropanoate
CID 178072336
2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
CID 174351541

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutyl) 3,3-dimethylpentanedioate?
The IUPAC name of bis(2-methylbutyl) 3,3-dimethylpentanedioate (CID 90282141) is bis(2-methylbutyl) 3,3-dimethylpentanedioate.
What is the SMILES notation for bis(2-methylbutyl) 3,3-dimethylpentanedioate?
The canonical SMILES for bis(2-methylbutyl) 3,3-dimethylpentanedioate is CCC(C)COC(=O)CC(C)(C)CC(=O)OCC(C)CC.
What is the InChIKey of bis(2-methylbutyl) 3,3-dimethylpentanedioate?
The InChIKey is SNPJTHKGVLMPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-13(3)11-20-15(18)9-17(5,6)10-16(19)21-12-14(4)8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of bis(2-methylbutyl) 3,3-dimethylpentanedioate?
bis(2-methylbutyl) 3,3-dimethylpentanedioate 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 bis(2-methylbutyl) 3,3-dimethylpentanedioate is sourced from PubChem (CID 90282141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).