5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate

C12H15NO4 — CID 88550894

IUPAC5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
SMILESC#CCOC(=O)CCCC(=O)OC(C)(C)C#N
InChIInChI=1S/C12H15NO4/c1-4-8-16-10(14)6-5-7-11(15)17-12(2,3)9-13/h1H,5-8H2,2-3H3
InChIKeyBZIZNDMFZHSFON-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.18
Rot. Bonds6

About 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate

5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate (PubChem CID 88550894) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
PubChem CID88550894
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
SMILESC#CCOC(=O)CCCC(=O)OC(C)(C)C#N
InChIInChI=1S/C12H15NO4/c1-4-8-16-10(14)6-5-7-11(15)17-12(2,3)9-13/h1H,5-8H2,2-3H3
InChIKeyBZIZNDMFZHSFON-UHFFFAOYSA-N
XLogP1.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
prop-2-ynyl 4-cyanobutanoate
CID 88550712
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
ditert-butyl pentanedioate
CID 3016405
bis(2-cyanopropan-2-yl) 2-methylpentanedioate
CID 88550574
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
tert-butyl oct-7-ynoate
CID 162776482
[cyano(difluoro)methyl] prop-2-ynyl carbonate
CID 126722901
tert-butyl undec-10-ynoate
CID 134894992

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate?
The IUPAC name of 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate (CID 88550894) is 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate?
The canonical SMILES for 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate is C#CCOC(=O)CCCC(=O)OC(C)(C)C#N.
What is the InChIKey of 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate?
The InChIKey is BZIZNDMFZHSFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-8-16-10(14)6-5-7-11(15)17-12(2,3)9-13/h1H,5-8H2,2-3H3.
What are the key properties of 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate?
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate has a molecular weight of 237.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate is sourced from PubChem (CID 88550894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).