1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate

C12H19NO4 — CID 88616798

IUPAC1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OC(C)(C)C#N
InChIInChI=1S/C12H19NO4/c1-4-5-8-16-10(14)6-7-11(15)17-12(2,3)9-13/h4-8H2,1-3H3
InChIKeyJDKQBWWAJZQEQI-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.96
Rot. Bonds7

About 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate

1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate (PubChem CID 88616798) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
PubChem CID88616798
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OC(C)(C)C#N
InChIInChI=1S/C12H19NO4/c1-4-5-8-16-10(14)6-7-11(15)17-12(2,3)9-13/h4-8H2,1-3H3
InChIKeyJDKQBWWAJZQEQI-UHFFFAOYSA-N
XLogP1.96
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-cyano-4-methylpentanoate
CID 123643608
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dibutyl heptadecanedioate
CID 87117348
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
CID 141327306
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate?
The IUPAC name of 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate (CID 88616798) is 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate?
The canonical SMILES for 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate is CCCCOC(=O)CCC(=O)OC(C)(C)C#N.
What is the InChIKey of 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate?
The InChIKey is JDKQBWWAJZQEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-8-16-10(14)6-7-11(15)17-12(2,3)9-13/h4-8H2,1-3H3.
What are the key properties of 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate?
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate has a molecular weight of 241.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate is sourced from PubChem (CID 88616798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).