bis(3,3-dimethylbutan-2-yl) pentanedioate

C17H32O4 — CID 87993219

IUPACbis(3,3-dimethylbutan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-12(16(3,4)5)20-14(18)10-9-11-15(19)21-13(2)17(6,7)8/h12-13H,9-11H2,1-8H3
InChIKeyUOKCSQAAEINRQD-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.11
Rot. Bonds6

About bis(3,3-dimethylbutan-2-yl) pentanedioate

bis(3,3-dimethylbutan-2-yl) pentanedioate (PubChem CID 87993219) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is bis(3,3-dimethylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Namebis(3,3-dimethylbutan-2-yl) pentanedioate
PubChem CID87993219
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namebis(3,3-dimethylbutan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-12(16(3,4)5)20-14(18)10-9-11-15(19)21-13(2)17(6,7)8/h12-13H,9-11H2,1-8H3
InChIKeyUOKCSQAAEINRQD-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate
CID 134419209
[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium
CID 2037335
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 161294071
bis(1-aminoethyl) pentanedioate
CID 155104048
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228

Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylbutan-2-yl) pentanedioate?
The IUPAC name of bis(3,3-dimethylbutan-2-yl) pentanedioate (CID 87993219) is bis(3,3-dimethylbutan-2-yl) pentanedioate.
What is the SMILES notation for bis(3,3-dimethylbutan-2-yl) pentanedioate?
The canonical SMILES for bis(3,3-dimethylbutan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OC(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(3,3-dimethylbutan-2-yl) pentanedioate?
The InChIKey is UOKCSQAAEINRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-12(16(3,4)5)20-14(18)10-9-11-15(19)21-13(2)17(6,7)8/h12-13H,9-11H2,1-8H3.
What are the key properties of bis(3,3-dimethylbutan-2-yl) pentanedioate?
bis(3,3-dimethylbutan-2-yl) pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutan-2-yl) pentanedioate is sourced from PubChem (CID 87993219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).