1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate

C15H28O4 — CID 91702711

IUPAC1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-6-9-18-13(16)7-8-14(17)19-11-12(2)10-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyWGOBXICJNVFRNY-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.34
Rot. Bonds8

About 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate

1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91702711) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91702711
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-6-9-18-13(16)7-8-14(17)19-11-12(2)10-15(3,4)5/h12H,6-11H2,1-5H3
InChIKeyWGOBXICJNVFRNY-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91706043
4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
CID 57047987
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
CID 91693170

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate (CID 91702711) is 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate is CCCOC(=O)CCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is WGOBXICJNVFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-9-18-13(16)7-8-14(17)19-11-12(2)10-15(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate?
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91702711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).