5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate

C13H17NO4 — CID 88550911

IUPAC5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate
SMILESC#CC(C)OC(=O)CCC(C)C(=O)OCCC#N
InChIInChI=1S/C13H17NO4/c1-4-11(3)18-12(15)7-6-10(2)13(16)17-9-5-8-14/h1,10-11H,5-7,9H2,2-3H3
InChIKeyJYJKPHKLMKIEFT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.42
Rot. Bonds7

About 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate

5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate (PubChem CID 88550911) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate
PubChem CID88550911
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate
SMILESC#CC(C)OC(=O)CCC(C)C(=O)OCCC#N
InChIInChI=1S/C13H17NO4/c1-4-11(3)18-12(15)7-6-10(2)13(16)17-9-5-8-14/h1,10-11H,5-7,9H2,2-3H3
InChIKeyJYJKPHKLMKIEFT-UHFFFAOYSA-N
XLogP1.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(6-cyanohex-3-yn-2-yl) butanedioate
CID 88616804
but-3-yn-2-yl 5-bromopentanoate
CID 530702
1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
CID 88616819
10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
CID 91728687
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124
5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
CID 91705441
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
3-cyanopropyl 2-methylbutanoate
CID 59866982
4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
CID 88616839
1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91708448
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-cyanoethyl 2-formyloxypropanoate
CID 88550759

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate (CID 88550911) is 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate is C#CC(C)OC(=O)CCC(C)C(=O)OCCC#N.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate?
The InChIKey is JYJKPHKLMKIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-11(3)18-12(15)7-6-10(2)13(16)17-9-5-8-14/h1,10-11H,5-7,9H2,2-3H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate?
5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate has a molecular weight of 251.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate is sourced from PubChem (CID 88550911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).