prop-2-ynyl 4-cyanobutanoate

C8H9NO2 — CID 88550712

IUPACprop-2-ynyl 4-cyanobutanoate
SMILESC#CCOC(=O)CCCC#N
InChIInChI=1S/C8H9NO2/c1-2-7-11-8(10)5-3-4-6-9/h1H,3-5,7H2
InChIKeyBNAQUPDFDRACRB-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.86
Rot. Bonds4

About prop-2-ynyl 4-cyanobutanoate

prop-2-ynyl 4-cyanobutanoate (PubChem CID 88550712) has the molecular formula C8H9NO2 and a molecular weight of 151.17 g/mol. Its IUPAC name is prop-2-ynyl 4-cyanobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-cyanobutanoate
PubChem CID88550712
Molecular FormulaC8H9NO2
Molecular Weight151.17 g/mol
Exact Mass151.06
IUPAC Nameprop-2-ynyl 4-cyanobutanoate
SMILESC#CCOC(=O)CCCC#N
InChIInChI=1S/C8H9NO2/c1-2-7-11-8(10)5-3-4-6-9/h1H,3-5,7H2
InChIKeyBNAQUPDFDRACRB-UHFFFAOYSA-N
XLogP0.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-cyanopropyl hex-5-ynoate
CID 88551211
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
4-cyanobutyl 5-cyanopentanoate
CID 88549953
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
CID 175842945
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-cyanobutanoate?
The IUPAC name of prop-2-ynyl 4-cyanobutanoate (CID 88550712) is prop-2-ynyl 4-cyanobutanoate.
What is the SMILES notation for prop-2-ynyl 4-cyanobutanoate?
The canonical SMILES for prop-2-ynyl 4-cyanobutanoate is C#CCOC(=O)CCCC#N.
What is the InChIKey of prop-2-ynyl 4-cyanobutanoate?
The InChIKey is BNAQUPDFDRACRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-7-11-8(10)5-3-4-6-9/h1H,3-5,7H2.
What are the key properties of prop-2-ynyl 4-cyanobutanoate?
prop-2-ynyl 4-cyanobutanoate has a molecular weight of 151.17 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-cyanobutanoate is sourced from PubChem (CID 88550712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).