bis(4-methylpentan-2-yl) pentanedioate

C17H32O4 — CID 87115694

IUPACbis(4-methylpentan-2-yl) pentanedioate
SMILESCC(C)CC(C)OC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C17H32O4/c1-12(2)10-14(5)20-16(18)8-7-9-17(19)21-15(6)11-13(3)4/h12-15H,7-11H2,1-6H3
InChIKeyGMJVGVRJFOPHTR-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.11
Rot. Bonds10

About bis(4-methylpentan-2-yl) pentanedioate

bis(4-methylpentan-2-yl) pentanedioate (PubChem CID 87115694) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is bis(4-methylpentan-2-yl) pentanedioate.

Molecular Properties

Compound Namebis(4-methylpentan-2-yl) pentanedioate
PubChem CID87115694
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namebis(4-methylpentan-2-yl) pentanedioate
SMILESCC(C)CC(C)OC(=O)CCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C17H32O4/c1-12(2)10-14(5)20-16(18)8-7-9-17(19)21-15(6)11-13(3)4/h12-15H,7-11H2,1-6H3
InChIKeyGMJVGVRJFOPHTR-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
bis(1-aminoethyl) pentanedioate
CID 155104048

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentan-2-yl) pentanedioate?
The IUPAC name of bis(4-methylpentan-2-yl) pentanedioate (CID 87115694) is bis(4-methylpentan-2-yl) pentanedioate.
What is the SMILES notation for bis(4-methylpentan-2-yl) pentanedioate?
The canonical SMILES for bis(4-methylpentan-2-yl) pentanedioate is CC(C)CC(C)OC(=O)CCCC(=O)OC(C)CC(C)C.
What is the InChIKey of bis(4-methylpentan-2-yl) pentanedioate?
The InChIKey is GMJVGVRJFOPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-12(2)10-14(5)20-16(18)8-7-9-17(19)21-15(6)11-13(3)4/h12-15H,7-11H2,1-6H3.
What are the key properties of bis(4-methylpentan-2-yl) pentanedioate?
bis(4-methylpentan-2-yl) pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-2-yl) pentanedioate is sourced from PubChem (CID 87115694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).