bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate

C20H38O4 — CID 18618099

IUPACbis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate
SMILESCCCCC(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-8-9-10-20(17(6)7,11-18(21)23-13-15(2)3)12-19(22)24-14-16(4)5/h15-17H,8-14H2,1-7H3
InChIKeyZFMPRUJJCXUVRP-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.00
Rot. Bonds12

About bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate

bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate (PubChem CID 18618099) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate
PubChem CID18618099
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namebis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate
SMILESCCCCC(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-8-9-10-20(17(6)7,11-18(21)23-13-15(2)3)12-19(22)24-14-16(4)5/h15-17H,8-14H2,1-7H3
InChIKeyZFMPRUJJCXUVRP-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
CID 18618106
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
bis(2-methylpropyl) 2-butyl-2,3-diethyl-3-propan-2-ylbutanedioate
CID 175261720
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
CID 175175541
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
2-methylpropyl (E)-octadec-10-enoate
CID 21291237

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate?
The IUPAC name of bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate (CID 18618099) is bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate.
What is the SMILES notation for bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate?
The canonical SMILES for bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate is CCCCC(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)C(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate?
The InChIKey is ZFMPRUJJCXUVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-8-9-10-20(17(6)7,11-18(21)23-13-15(2)3)12-19(22)24-14-16(4)5/h15-17H,8-14H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate?
bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-butyl-3-propan-2-ylpentanedioate is sourced from PubChem (CID 18618099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).