3-pent-4-ynyloxane-3-carbonitrile

C11H15NO — CID 130513901

IUPAC3-pent-4-ynyloxane-3-carbonitrile
SMILESC#CCCCC1(C#N)CCCOC1
InChIInChI=1S/C11H15NO/c1-2-3-4-6-11(9-12)7-5-8-13-10-11/h1H,3-8,10H2
InChIKeyCNQWGJFQNMZHHT-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.11
Rot. Bonds3

About 3-pent-4-ynyloxane-3-carbonitrile

3-pent-4-ynyloxane-3-carbonitrile (PubChem CID 130513901) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-pent-4-ynyloxane-3-carbonitrile.

Molecular Properties

Compound Name3-pent-4-ynyloxane-3-carbonitrile
PubChem CID130513901
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-pent-4-ynyloxane-3-carbonitrile
SMILESC#CCCCC1(C#N)CCCOC1
InChIInChI=1S/C11H15NO/c1-2-3-4-6-11(9-12)7-5-8-13-10-11/h1H,3-8,10H2
InChIKeyCNQWGJFQNMZHHT-UHFFFAOYSA-N
XLogP2.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-hydroxypropyl)oxolane-3-carbonitrile
CID 130513834
3-dodecyloxolane-3-carbonitrile
CID 65392721
3-(2-cyclopentylethyl)oxolane-3-carbonitrile
CID 130479200
4-but-3-ynyloxepan-4-ol
CID 65078866
1-(4-morpholin-4-ylbutyl)cyclobutane-1-carbonitrile
CID 165451404
4-butyloxane-4-carbonitrile
CID 65392922
3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carbonitrile
CID 65394387
1-pent-4-ynylcyclobutane-1-carbaldehyde
CID 131231194
3-(3-hydroxyoxan-3-yl)oxolane-3-carbonitrile
CID 79131505
1-(4-chlorobutyl)cyclohexane-1-carbonitrile
CID 165451410
3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile
CID 65395016
1-(4-methylpentyl)cyclobutane-1-carbonitrile
CID 83168144

Frequently Asked Questions

What is the IUPAC name of 3-pent-4-ynyloxane-3-carbonitrile?
The IUPAC name of 3-pent-4-ynyloxane-3-carbonitrile (CID 130513901) is 3-pent-4-ynyloxane-3-carbonitrile.
What is the SMILES notation for 3-pent-4-ynyloxane-3-carbonitrile?
The canonical SMILES for 3-pent-4-ynyloxane-3-carbonitrile is C#CCCCC1(C#N)CCCOC1.
What is the InChIKey of 3-pent-4-ynyloxane-3-carbonitrile?
The InChIKey is CNQWGJFQNMZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-4-6-11(9-12)7-5-8-13-10-11/h1H,3-8,10H2.
What are the key properties of 3-pent-4-ynyloxane-3-carbonitrile?
3-pent-4-ynyloxane-3-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-ynyloxane-3-carbonitrile is sourced from PubChem (CID 130513901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).