5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate

C13H24O4 — CID 91708276

IUPAC5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C13H24O4/c1-5-9-16-12(14)7-6-8-13(15)17-11(4)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyUHLZJUDQBKJIBP-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds8

About 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate

5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate (PubChem CID 91708276) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
PubChem CID91708276
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C13H24O4/c1-5-9-16-12(14)7-6-8-13(15)17-11(4)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyUHLZJUDQBKJIBP-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91723682
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
CID 91705377
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate (CID 91708276) is 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate?
The InChIKey is UHLZJUDQBKJIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-9-16-12(14)7-6-8-13(15)17-11(4)10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate?
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91708276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).