ditert-butyl pentanedioate

C13H24O4 — CID 3016405

IUPACditert-butyl pentanedioate
SMILESCC(C)(C)OC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h7-9H2,1-6H3
InChIKeyFXJKNCDSABKERB-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.84
Rot. Bonds4

About ditert-butyl pentanedioate

ditert-butyl pentanedioate (PubChem CID 3016405) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ditert-butyl pentanedioate.

Molecular Properties

Compound Nameditert-butyl pentanedioate
PubChem CID3016405
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameditert-butyl pentanedioate
SMILESCC(C)(C)OC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h7-9H2,1-6H3
InChIKeyFXJKNCDSABKERB-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl 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

CID 89305747
CID 89305747
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
tert-butyl 12-chlorododecanoate
CID 155893322
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl decanoate;hydrobromide
CID 172791977

Frequently Asked Questions

What is the IUPAC name of ditert-butyl pentanedioate?
The IUPAC name of ditert-butyl pentanedioate (CID 3016405) is ditert-butyl pentanedioate.
What is the SMILES notation for ditert-butyl pentanedioate?
The canonical SMILES for ditert-butyl pentanedioate is CC(C)(C)OC(=O)CCCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl pentanedioate?
The InChIKey is FXJKNCDSABKERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h7-9H2,1-6H3.
What are the key properties of ditert-butyl pentanedioate?
ditert-butyl pentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl pentanedioate is sourced from PubChem (CID 3016405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).